N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 437776
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCOCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCOCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c23-18(20-10-13-1-4-16-17(9-13)27-12-26-16)15-3-2-14(21-19(15)24)11-22-5-7-25-8-6-22/h1-4,9H,5-8,10-12H2,(H,20,23)(H,21,24)
• InChIKey: XAUWBPZZVGPGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(morpholin-4-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.166464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44380465
• LogD (pH = 7.4): 0.003166587
• Log P: 0.0139538525
• 摩尔折射率: 99.3821 cm^3
• 极化性: 37.634483 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.73
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 5