N3-(1-benzothiophen-2-ylmethyl)-N5-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 763339
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C23H27N3O3S/c1-4-5-10-24-22(28)18-13-26(15(2)3)14-19(21(18)27)23(29)25-12-17-11-16-8-6-7-9-20(16)30-17/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: VGBHWWKOWCIAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4949718
• LogD (pH = 7.4): 3.494972
• Log P: 3.494972
• 摩尔折射率: 119.2753 cm^3
• 极化性: 46.52662 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.75
• LOG S: -7.63
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5