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

• ChemBase编号: 503314
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O5/c29-23-19(24(30)26-11-16-4-2-1-3-5-16)13-28(18-7-8-18)14-20(23)25(31)27-12-17-6-9-21-22(10-17)33-15-32-21/h6,9-10,13-14,16,18H,1-5,7-8,11-12,15H2,(H,26,30)(H,27,31)
• InChIKey: BSQSFRCWBWZDHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5923066
• LogD (pH = 7.4): 2.592307
• Log P: 2.592307
• 摩尔折射率: 121.8332 cm^3
• 极化性: 46.929565 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -6.05
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7