N3-(1-benzothiophen-2-ylmethyl)-N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 595387
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C27H27N3O3S/c1-3-28-26(32)22-17-30(14-13-19-9-5-4-6-10-19)18-23(25(22)31)27(33)29(2)16-21-15-20-11-7-8-12-24(20)34-21/h4-12,15,17-18H,3,13-14,16H2,1-2H3,(H,28,32)
• InChIKey: PVCXWHZVABGQDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.337268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.991308
• LogD (pH = 7.4): 3.9913085
• Log P: 3.9913085
• 摩尔折射率: 135.2472 cm^3
• 极化性: 52.363625 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -7.31
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7