N,N-diethyl-3-(2-methylquinazolin-4-yl)benzamide

• ChemBase编号: 588808
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(nc(nc2c1cccc2)C)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1nc(C)nc2c1cccc2)CC
• InChI: InChI=1S/C20H21N3O/c1-4-23(5-2)20(24)16-10-8-9-15(13-16)19-17-11-6-7-12-18(17)21-14(3)22-19/h6-13H,4-5H2,1-3H3
• InChIKey: GUOFZGLZBDVNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-(2-methylquinazolin-4-yl)benzamide
• IUPAC传统名: N,N-diethyl-3-(2-methylquinazolin-4-yl)benzamide
• 别名: N,N-diethyl-3-(2-methylquinazolin-4-yl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.48
• 极化表面积: 46.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9340854
• LogD (pH = 7.4): 3.9351737
• Log P: 3.9351878
• 摩尔折射率: 96.5581 cm^3
• 极化性: 39.06197 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4