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

• ChemBase编号: 328508
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: COCc1c(c(=O)cc(n1Cc1cccc2c1cccc2)C)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C26H26N2O3S/c1-18-14-24(29)25(26(30)27(2)16-21-11-7-13-32-21)23(17-31-3)28(18)15-20-10-6-9-19-8-4-5-12-22(19)20/h4-14H,15-17H2,1-3H3
• InChIKey: NHFSEUOZHUYLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-N,6-dimethyl-1-(naphthalen-1-ylmethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-N,6-dimethyl-1-(naphthalen-1-ylmethyl)-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-N,6-dimethyl-1-(1-naphthylmethyl)-4-oxo-N-(2-thienylmethyl)-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): 4.2361183
• LogD (pH = 7.4): 4.2361183
• Log P: 4.2361183
• 摩尔折射率: 131.0994 cm^3
• 极化性: 50.072044 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -5.49
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6