N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 418764
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H19N3O3/c1-13-7-9-14(10-8-13)25-12-11-22(2)19(24)17-20-16-6-4-3-5-15(16)18(23)21-17/h3-10H,11-12H2,1-2H3,(H,20,21,23)
• InChIKey: ZIRBNIFGKMGERQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7666273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5288384
• LogD (pH = 7.4): 2.3963945
• Log P: 2.5309153
• 摩尔折射率: 96.3938 cm^3
• 极化性: 35.596962 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.79
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5