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

• ChemBase编号: 425528
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c1-23-17-8-19-13(7-14(17)21)18(22)20(12-3-4-12)9-11-2-5-15-16(6-11)25-10-24-15/h2,5-8,12H,3-4,9-10H2,1H3,(H,19,21)
• InChIKey: LWTSXSLHFVCMHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.233955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.220985
• LogD (pH = 7.4): 1.215046
• Log P: 1.2210618
• 摩尔折射率: 90.8466 cm^3
• 极化性: 34.27284 Å^3
• 极化表面积: 77.1 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: 1
• Log P: -0.02
• LOG S: -2.99
• 极化表面积: 80.86 Å^2
• 可自由旋转的化学键: 5