N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 533029
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1nc(cs1)c1ccccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H30N4O3S/c32-25-21(26(33)28-14-24-30-23(17-35-24)18-8-4-3-5-9-18)15-31(20-12-13-20)16-22(25)27(34)29-19-10-6-1-2-7-11-19/h3-5,8-9,15-17,19-20H,1-2,6-7,10-14H2,(H,28,33)(H,29,34)
• InChIKey: HXMNXAMXFJEZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-4-oxo-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.058815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8636456
• LogD (pH = 7.4): 3.8636634
• Log P: 3.8636644
• 摩尔折射率: 135.2361 cm^3
• 极化性: 53.15491 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 2.68
• LOG S: -8.36
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7