N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 607759
• Molecular Formular: C27H26N4O4
• Molecular Mass: 470.51974
• Monoisotopic Mass: 470.19540533
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C27H26N4O4/c1-4-12-29-26(33)22-16-31(15-20-11-10-18(2)35-20)17-23(25(22)32)27(34)30(3)14-19-7-5-9-24-21(19)8-6-13-28-24/h4-11,13,16-17H,1,12,14-15H2,2-3H3,(H,29,33)
• InChIKey: KWVHGTXOKJBXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-N3-(quinolin-5-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-allyl-N-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-N-(5-quinolinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4680035
• LogD (pH = 7.4): 2.4858546
• Log P: 2.4860873
• Molar Refractivity: 133.244 cm^3
• Polarizability: 51.271072 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -5.38
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 8