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

• ChemBase编号: 653714
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1scc(n1)c1ccccc1)C)C1CCCC1
• InChI: InChI=1S/C26H28N4O3S/c1-3-13-27-25(32)20-14-30(19-11-7-8-12-19)15-21(24(20)31)26(33)29(2)16-23-28-22(17-34-23)18-9-5-4-6-10-18/h3-6,9-10,14-15,17,19H,1,7-8,11-13,16H2,2H3,(H,27,32)
• InChIKey: ZBLUVIQCBLULLB-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.867247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.46387
• LogD (pH = 7.4): 3.4638882
• Log P: 3.4638884
• 摩尔折射率: 132.8823 cm^3
• 极化性: 51.79939 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: 1.9
• LOG S: -6.93
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8