1-cyclohexyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 768386
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N(C(c1nccs1)C)C)C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O3S/c1-15(2)12-25-21(29)18-13-27(17-8-6-5-7-9-17)14-19(20(18)28)23(30)26(4)16(3)22-24-10-11-31-22/h10-11,13-17H,5-9,12H2,1-4H3,(H,25,29)
• InChIKey: YDCZCKKRXOKMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9570312
• LogD (pH = 7.4): 2.957197
• Log P: 2.957199
• 摩尔折射率: 121.7945 cm^3
• 极化性: 46.651527 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: 1.35
• LOG S: -5.75
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6