N5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 737167
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1cc2c(OCO2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H29N3O5/c1-26(2)24(30)19-14-27(12-16-6-4-3-5-7-16)13-18(22(19)28)23(29)25-11-17-8-9-20-21(10-17)32-15-31-20/h8-10,13-14,16H,3-7,11-12,15H2,1-2H3,(H,25,29)
• InChIKey: UYGFPYOANOUZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohexylmethyl)-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.86223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3504183
• LogD (pH = 7.4): 2.3504186
• Log P: 2.3504186
• 摩尔折射率: 119.5187 cm^3
• 极化性: 45.814 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.94
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6