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

• ChemBase编号: 452924
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1nc(cs1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2scc(n2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H32N4O3S/c1-3-19(2)31-16-21(25(32)22(17-31)27(34)30-13-9-4-5-10-14-30)26(33)28-15-24-29-23(18-35-24)20-11-7-6-8-12-20/h6-8,11-12,16-19H,3-5,9-10,13-15H2,1-2H3,(H,28,33)
• InChIKey: BAAZDGISVSYZJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9687576
• LogD (pH = 7.4): 3.9687762
• Log P: 3.968777
• 摩尔折射率: 137.7408 cm^3
• 极化性: 53.882305 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.74
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6