5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-1-(butan-2-yl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 551276
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(Cc2cc3c(s2)cccc3)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H33N3O3S/c1-4-19(2)30-17-22(25(31)23(18-30)27(33)29-13-9-5-6-10-14-29)26(32)28(3)16-21-15-20-11-7-8-12-24(20)34-21/h7-8,11-12,15,17-19H,4-6,9-10,13-14,16H2,1-3H3
• InChIKey: XEJWQWIRKOMONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-1-(butan-2-yl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(1-benzothien-2-ylmethyl)-1-sec-butyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.435881
• LogD (pH = 7.4): 4.435882
• Log P: 4.435882
• 摩尔折射率: 136.4621 cm^3
• 极化性: 53.16483 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.28
• LOG S: -5.77
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5