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

• ChemBase编号: 517158
• 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)C1CCCC1)C(=O)N(CC)CC)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)N(Cc1scc(n1)c1ccccc1)C)C1CCCC1)CC
• InChI: InChI=1S/C27H32N4O3S/c1-4-30(5-2)27(34)22-16-31(20-13-9-10-14-20)15-21(25(22)32)26(33)29(3)17-24-28-23(18-35-24)19-11-7-6-8-12-19/h6-8,11-12,15-16,18,20H,4-5,9-10,13-14,17H2,1-3H3
• InChIKey: RFFHLFCJVLQCEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6699119
• LogD (pH = 7.4): 3.6699305
• Log P: 3.6699307
• 摩尔折射率: 138.1135 cm^3
• 极化性: 53.88231 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 1.11
• LOG S: -5.93
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6