N-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 752459
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1nc2c(s1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H28N4O3S/c30-23-18(24(31)26-14-22-27-20-10-4-5-11-21(20)33-22)15-29(17-8-2-1-3-9-17)16-19(23)25(32)28-12-6-7-13-28/h4-5,10-11,15-17H,1-3,6-9,12-14H2,(H,26,31)
• InChIKey: GGFWEUGJQHNIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.126406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0313106
• LogD (pH = 7.4): 3.0313609
• Log P: 3.0313623
• 摩尔折射率: 126.9597 cm^3
• 极化性: 49.73271 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -6.82
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5