N-(1-benzothiophen-2-ylmethyl)-2-(methoxymethyl)-N,6-dimethyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 595311
• 分子式: C30H28N2O3S
• 平均质量: 496.61992
• 单一同位素质量: 496.18206377
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: COCc1c(c(=O)cc(n1Cc1cccc2c1cccc2)C)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C30H28N2O3S/c1-20-15-27(33)29(30(34)31(2)18-24-16-22-10-5-7-14-28(22)36-24)26(19-35-3)32(20)17-23-12-8-11-21-9-4-6-13-25(21)23/h4-16H,17-19H2,1-3H3
• InChIKey: VDNHSAXGCWMMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-(methoxymethyl)-N,6-dimethyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-(methoxymethyl)-N,6-dimethyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-(methoxymethyl)-N,6-dimethyl-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3317013
• LogD (pH = 7.4): 5.3317013
• Log P: 5.3317013
• 摩尔折射率: 147.3337 cm^3
• 极化性: 57.630913 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -6.89
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6