N-(1-benzothiophen-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 654546
• 分子式: C30H27N3O2S
• 平均质量: 493.61928
• 单一同位素质量: 493.18239812
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1sc2c(c1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C30H27N3O2S/c1-21-17-27(34)29(30(35)32-19-25-18-23-11-5-6-13-28(23)36-25)26(15-14-22-9-3-2-4-10-22)33(21)20-24-12-7-8-16-31-24/h2-13,16-18H,14-15,19-20H2,1H3,(H,32,35)
• InChIKey: GYCPZQHQDGHFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.061486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4696574
• LogD (pH = 7.4): 5.486803
• Log P: 5.4870267
• 摩尔折射率: 146.2328 cm^3
• 极化性: 56.190823 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -8.43
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8