N-ethyl-2,8-dimethyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 586567
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N(CC2OCCC2)CC)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1cccc2C)CC1CCCO1
• InChI: InChI=1S/C19H24N2O2/c1-4-21(12-15-8-6-10-23-15)19(22)17-11-14(3)20-18-13(2)7-5-9-16(17)18/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3
• InChIKey: PZZMVDFLZRZNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,8-dimethyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2,8-dimethyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-2,8-dimethyl-N-(tetrahydrofuran-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8452396
• LogD (pH = 7.4): 2.8490329
• Log P: 2.8490815
• 摩尔折射率: 91.4871 cm^3
• 极化性: 36.172905 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.29
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4