N,N-diethyl-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 647881
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1ccc(c2C)C)CC
• InChI: InChI=1S/C17H22N2O/c1-6-19(7-2)17(20)15-10-12(4)18-16-13(5)11(3)8-9-14(15)16/h8-10H,6-7H2,1-5H3
• InChIKey: QBHLSVQLMWQIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N,N-diethyl-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2914333
• LogD (pH = 7.4): 3.3006036
• Log P: 3.3007216
• 摩尔折射率: 83.0222 cm^3
• 极化性: 32.47432 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.26
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1