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

• ChemBase编号: 500532
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cscc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cscc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C22H29N3O3S/c1-16(2)12-24-13-18(21(27)23-11-17-7-10-29-15-17)20(26)19(14-24)22(28)25-8-5-3-4-6-9-25/h7,10,13-16H,3-6,8-9,11-12H2,1-2H3,(H,23,27)
• InChIKey: DSPKDFKCVRGHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-(3-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.150076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9325807
• LogD (pH = 7.4): 2.9325817
• Log P: 2.9325817
• 摩尔折射率: 115.5998 cm^3
• 极化性: 43.830505 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.84
• LOG S: -5.6
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5