N-(furan-3-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 670241
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2n(c1=O)C)Cc1cocc1
• InChI: InChI=1S/C17H20N2O3/c1-18(10-12-7-8-22-11-12)16(20)14-9-13-5-3-4-6-15(13)19(2)17(14)21/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: PZUOOAFJUMNCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(3-furylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.281708
• LogD (pH = 7.4): 1.2817084
• Log P: 1.2817084
• 摩尔折射率: 85.1818 cm^3
• 极化性: 31.620222 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.49
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 3