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

• ChemBase编号: 481518
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC1c2c(CCO1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H33N3O4/c31-25-22(26(32)28-16-24-21-11-5-4-8-19(21)12-15-34-24)17-30(20-9-2-1-3-10-20)18-23(25)27(33)29-13-6-7-14-29/h4-5,8,11,17-18,20,24H,1-3,6-7,9-10,12-16H2,(H,28,32)
• InChIKey: VLFBZXDYPLFZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8706493
• LogD (pH = 7.4): 2.8706498
• Log P: 2.8706498
• 摩尔折射率: 130.5853 cm^3
• 极化性: 49.846615 Å^3
• 极化表面积: 78.95 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: 1.42
• LOG S: -6.62
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5