N-[(5-ethylpyridin-2-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 594884
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C21H23N3O/c1-5-16-9-10-17(22-12-16)13-24(4)21(25)19-11-15(3)23-20-14(2)7-6-8-18(19)20/h6-12H,5,13H2,1-4H3
• InChIKey: YULJSNFYGFCZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5672824
• LogD (pH = 7.4): 3.6192455
• Log P: 3.6199472
• 摩尔折射率: 100.0595 cm^3
• 极化性: 39.32795 Å^3
• 极化表面积: 46.09 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: 3.61
• LOG S: -3.41
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4