2-(3-hydroxyphenyl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 417267
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)Cc1cc(O)ccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H21N3O2/c26-17-9-4-6-15(12-17)13-21(27)24-19-10-5-11-20-18(19)14-23-22(25-20)16-7-2-1-3-8-16/h1-4,6-9,12,14,19,26H,5,10-11,13H2,(H,24,27)
• InChIKey: FRELRTLQGFKUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• 别名: 2-(3-hydroxyphenyl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.438083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7966483
• LogD (pH = 7.4): 3.7929807
• Log P: 3.796928
• 摩尔折射率: 114.5114 cm^3
• 极化性: 40.463795 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.26
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4