N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 443786
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2)C1CCCC1
• InChI: InChI=1S/C23H25N3O5/c1-2-9-24-22(28)17-12-26(16-5-3-4-6-16)13-18(21(17)27)23(29)25-11-15-7-8-19-20(10-15)31-14-30-19/h2,7-8,10,12-13,16H,1,3-6,9,11,14H2,(H,24,28)(H,25,29)
• InChIKey: PNTPWUHRHIFMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.568502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0984106
• LogD (pH = 7.4): 2.0984108
• Log P: 2.0984108
• 摩尔折射率: 114.4529 cm^3
• 极化性: 43.733017 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: 1.1
• LOG S: -5.63
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7