1-cyclohexyl-N3-(2,3-dihydro-1H-inden-2-yl)-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 854133
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C1CCCCC1
• InChI: InChI=1S/C23H27N3O3/c1-24-22(28)19-13-26(18-9-3-2-4-10-18)14-20(21(19)27)23(29)25-17-11-15-7-5-6-8-16(15)12-17/h5-8,13-14,17-18H,2-4,9-12H2,1H3,(H,24,28)(H,25,29)
• InChIKey: HILWYIAQFFIJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-(2,3-dihydro-1H-inden-2-yl)-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-(2,3-dihydro-1H-inden-2-yl)-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-(2,3-dihydro-1H-inden-2-yl)-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.973417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5768127
• LogD (pH = 7.4): 2.576813
• Log P: 2.576813
• 摩尔折射率: 111.8591 cm^3
• 极化性: 42.591137 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -6.76
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4