N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 497537
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)Cn1cnc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C20H21N3O3/c1-14(15-8-5-7-11-18(15)26-3)22(2)19(24)12-23-13-21-17-10-6-4-9-16(17)20(23)25/h4-11,13-14H,12H2,1-3H3
• InChIKey: SOIAWYMLVOSHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-oxoquinazolin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.19455
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0490484
• LogD (pH = 7.4): 2.0501733
• Log P: 2.0501876
• 摩尔折射率: 100.9909 cm^3
• 极化性: 37.508675 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5