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

• ChemBase编号: 697124
• 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)CC1CCCCC1)C(=O)NCCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C27H32N4O3S/c1-30(2)27(34)22-17-31(15-19-9-5-3-6-10-19)16-21(25(22)32)26(33)28-14-13-24-29-23(18-35-24)20-11-7-4-8-12-20/h4,7-8,11-12,16-19H,3,5-6,9-10,13-15H2,1-2H3,(H,28,33)
• InChIKey: UAWLHKLFZSGJKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7291963
• LogD (pH = 7.4): 3.7292323
• Log P: 3.7292328
• 摩尔折射率: 137.7508 cm^3
• 极化性: 53.882034 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -7.53
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8