5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 681479
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C18H20N2O4/c1-23-16-7-12-5-3-4-11(12)6-13(16)9-20-18(22)14-8-15(21)17(24-2)10-19-14/h6-8,10H,3-5,9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: AESPWYJDLQXDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7585336
• LogD (pH = 7.4): 1.7532197
• Log P: 1.758602
• 摩尔折射率: 92.3162 cm^3
• 极化性: 34.134323 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.29
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 5