N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 476293
• Molecular Formular: C29H32N4O4S
• Molecular Mass: 532.65378
• Monoisotopic Mass: 532.21442652
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)N1CCC(CC1)O)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C29H32N4O4S/c1-18-13-25(28(35)30-19(18)2)29(36)33(17-23-5-4-12-37-23)16-21-14-20-6-7-24(38-3)15-26(20)31-27(21)32-10-8-22(34)9-11-32/h4-7,12-15,22,34H,8-11,16-17H2,1-3H3,(H,30,35)
• InChIKey: BDXXZTJKIZENTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8636515
• LogD (pH = 7.4): 3.0033584
• Log P: 3.0055742
• Molar Refractivity: 152.599 cm^3
• Polarizability: 58.13052 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.51
• LOG S: -5.8
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 6