2-cyclopropyl-1-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 629213
• 分子式: C23H23FN2O2S
• 平均质量: 410.5043232
• 单一同位素质量: 410.14642721
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(F)cc1)C1CC1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C23H23FN2O2S/c1-15-11-20(27)21(23(28)25(2)12-17-9-10-29-14-17)22(18-5-6-18)26(15)13-16-3-7-19(24)8-4-16/h3-4,7-11,14,18H,5-6,12-13H2,1-2H3
• InChIKey: ZBBFMYLYXBWQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-cyclopropyl-1-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-cyclopropyl-1-(4-fluorobenzyl)-N,6-dimethyl-4-oxo-N-(3-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0844564
• LogD (pH = 7.4): 4.084457
• Log P: 4.084457
• 摩尔折射率: 115.98 cm^3
• 极化性: 42.65373 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.66
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6