2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 397115
• 分子式: C27H29FN2O4
• 平均质量: 464.5285632
• 单一同位素质量: 464.21113564
• SMILES: c1(c(c(=O)cc(n1CCc1cc(c(cc1)OC)OC)C)C(=O)NCc1c(F)cccc1)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)cc(=O)c(c1C1CC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C27H29FN2O4/c1-17-14-22(31)25(27(32)29-16-20-6-4-5-7-21(20)28)26(19-9-10-19)30(17)13-12-18-8-11-23(33-2)24(15-18)34-3/h4-8,11,14-15,19H,9-10,12-13,16H2,1-3H3,(H,29,32)
• InChIKey: QJBCGPGNNYWFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorobenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.316235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0536575
• LogD (pH = 7.4): 4.0536575
• Log P: 4.0536575
• 摩尔折射率: 131.6589 cm^3
• 极化性: 48.961853 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.99
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7