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

• ChemBase编号: 760544
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: c1(c(=O)c(C(=O)N(Cc2sc3c(c2)cccc3)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N(Cc2cc3c(s2)cccc3)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H33N3O3S/c1-19(2)15-29-17-22(25(31)23(18-29)27(33)30-12-8-4-5-9-13-30)26(32)28(3)16-21-14-20-10-6-7-11-24(20)34-21/h6-7,10-11,14,17-19H,4-5,8-9,12-13,15-16H2,1-3H3
• InChIKey: DXBRNKZHORJYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(1-benzothien-2-ylmethyl)-1-isobutyl-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): 4.3842793
• LogD (pH = 7.4): 4.38428
• Log P: 4.38428
• 摩尔折射率: 136.5149 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: 2.37
• LOG S: -6.12
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5