N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 589025
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H23N3O3/c1-3-15-8-10-16(11-9-15)14-24(12-13-27-2)21(26)19-22-18-7-5-4-6-17(18)20(25)23-19/h4-11H,3,12-14H2,1-2H3,(H,22,23,25)
• InChIKey: GRFVKRXFQZISEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7555876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0068007
• LogD (pH = 7.4): 2.8715832
• Log P: 3.0089319
• 摩尔折射率: 106.0987 cm^3
• 极化性: 39.2865 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7