N5-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 842218
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1sc2c(c1)cccc2)C(=O)N(C)C
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H29N3O3S/c1-27(2)25(31)21-16-28(14-17-8-4-3-5-9-17)15-20(23(21)29)24(30)26-13-19-12-18-10-6-7-11-22(18)32-19/h6-7,10-12,15-17H,3-5,8-9,13-14H2,1-2H3,(H,26,30)
• InChIKey: DLSNHOKEEUYJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(1-benzothien-2-ylmethyl)-1-(cyclohexylmethyl)-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.20848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.735649
• LogD (pH = 7.4): 3.7356493
• Log P: 3.7356493
• 摩尔折射率: 126.876 cm^3
• 极化性: 49.481236 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -7.06
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6