N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2,3-dihydro-1H-isoindol-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 624375
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(C1)cccc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1Cc2c(C1)cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N3O4/c27-22(24-10-15-5-8-20-21(9-15)30-14-29-20)19-7-6-18(25-23(19)28)13-26-11-16-3-1-2-4-17(16)12-26/h1-9H,10-14H2,(H,24,27)(H,25,28)
• InChIKey: OUNYPNLBLMNLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2,3-dihydro-1H-isoindol-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-(1,3-dihydro-2H-isoindol-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.16375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5930704
• LogD (pH = 7.4): 1.6458857
• Log P: 1.7081547
• 摩尔折射率: 113.4748 cm^3
• 极化性: 42.799488 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.19
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5