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

• ChemBase编号: 854558
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C26H30N4O3S/c1-29(2)26(33)21-16-30(14-18-9-5-3-6-10-18)15-20(24(21)31)25(32)27-13-23-28-22(17-34-23)19-11-7-4-8-12-19/h4,7-8,11-12,15-18H,3,5-6,9-10,13-14H2,1-2H3,(H,27,32)
• InChIKey: KVVZPHCEVFYQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-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: 13.226274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4922013
• LogD (pH = 7.4): 3.4922192
• Log P: 3.49222
• 摩尔折射率: 133.0514 cm^3
• 极化性: 52.041283 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: 2.08
• LOG S: -7.05
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7