N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide

• ChemBase ID: 704045
• Molecular Formular: C29H40N4O4
• Molecular Mass: 508.6523
• Monoisotopic Mass: 508.30495578
• SMILES: c1(c(CN(C(=O)C2CCCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCC1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C29H40N4O4/c1-36-25-11-10-23-19-24(28(30-26(23)20-25)32-15-17-37-18-16-32)21-33(29(35)22-7-3-2-4-8-22)14-6-13-31-12-5-9-27(31)34/h10-11,19-20,22H,2-9,12-18,21H2,1H3
• InChIKey: AAEJZRLALMVPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• Synonyms: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7924042
• LogD (pH = 7.4): 3.2603345
• Log P: 3.2715251
• Molar Refractivity: 144.3262 cm^3
• Polarizability: 56.498825 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.26
• LOG S: -3.73
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8