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

• ChemBase编号: 421171
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(Cc2nccc(c2)OC)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: COc1ccnc(c1)CN(C(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C20H21N3O2/c1-13-6-5-7-17-18(10-14(2)22-19(13)17)20(24)23(3)12-15-11-16(25-4)8-9-21-15/h5-11H,12H2,1-4H3
• InChIKey: DIFWDRPKEDXPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1922276
• LogD (pH = 7.4): 2.4984066
• Log P: 2.5042858
• 摩尔折射率: 96.8805 cm^3
• 极化性: 38.208946 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.21
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4