5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 454429
• 分子式: C22H28ClN3O3S
• 平均质量: 449.99402
• 单一同位素质量: 449.15399045
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1sc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccc(s2)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C22H28ClN3O3S/c1-3-15(2)26-13-17(21(28)24-12-16-8-9-19(23)30-16)20(27)18(14-26)22(29)25-10-6-4-5-7-11-25/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,28)
• InChIKey: UXPOJOCKURRHII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.394285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.886663
• LogD (pH = 7.4): 3.8866637
• Log P: 3.8866642
• 摩尔折射率: 119.2958 cm^3
• 极化性: 45.79099 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: 2.51
• LOG S: -6.18
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5