N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 192495
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c21-16-11-3-1-2-4-12(11)20-18(23)15(16)17(22)19-8-10-5-6-13-14(7-10)25-9-24-13/h5-7H,1-4,8-9H2,(H,19,22)(H2,20,21,23)
• InChIKey: FRTYKRCSCNWAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164248405
• PubChem CID: 54682398

理论计算性质

• Acid pKa: 7.3565955
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.91232955
• LogD (pH = 7.4): 0.5951541
• Log P: 0.9183306
• 摩尔折射率: 90.5342 cm^3
• 极化性: 34.203094 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds