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

• ChemBase编号: 824866
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1cc2c(OCO2)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O5/c28-22-18(23(29)25-11-15-6-9-20-21(10-15)32-14-31-20)12-27(17-4-2-1-3-5-17)13-19(22)24(30)26-16-7-8-16/h6,9-10,12-13,16-17H,1-5,7-8,11,14H2,(H,25,29)(H,26,30)
• InChIKey: UUHJNVKVDZVUQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -6.1

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.5752735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.277294
• LogD (pH = 7.4): 2.2772944
• Log P: 2.2772944
• 摩尔折射率: 117.1024 cm^3
• 极化性: 45.09466 Å^3
• 极化表面积: 96.97 Å^2