2-(2-methoxyethoxy)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 542056
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-24-10-11-25-13-18(23)21-16-8-5-9-17-15(16)12-20-19(22-17)14-6-3-2-4-7-14/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,21,23)
• InChIKey: VGUGVZYWUMZZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC传统名: 2-(2-methoxyethoxy)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• 别名: 2-(2-methoxyethoxy)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.353822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9213967
• LogD (pH = 7.4): 1.921622
• Log P: 1.9216254
• 摩尔折射率: 105.3055 cm^3
• 极化性: 37.16896 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.83
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7