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

• ChemBase编号: 718469
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCCC)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cc2c(s1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O2S/c1-2-3-15-30(18-20-9-5-4-6-10-20)19-22-13-14-24(27(32)29-22)26(31)28-17-23-16-21-11-7-8-12-25(21)33-23/h4-14,16H,2-3,15,17-19H2,1H3,(H,28,31)(H,29,32)
• InChIKey: DIIJJTOOJOJCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.177843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9929397
• LogD (pH = 7.4): 3.7651231
• Log P: 4.565481
• 摩尔折射率: 136.1511 cm^3
• 极化性: 52.780598 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.89
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 8