N-(1-benzothiophen-2-ylmethyl)-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 599280
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCCCC1)C)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CN(C1CCCCC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3O2S/c1-26(18-8-3-2-4-9-18)15-17-11-12-20(23(28)25-17)22(27)24-14-19-13-16-7-5-6-10-21(16)29-19/h5-7,10-13,18H,2-4,8-9,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: YBYFOQFWOADLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.21717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2913552
• LogD (pH = 7.4): 1.9420799
• Log P: 3.1787279
• 摩尔折射率: 118.6791 cm^3
• 极化性: 46.12213 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.59
• LOG S: -5.82
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6