2-(2-hydroxyphenoxy)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase编号: 407364
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)COc1c(O)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)COc1ccccc1O
• InChI: InChI=1S/C21H20N4O3/c26-18-8-1-2-9-19(18)28-13-20(27)24-16-6-3-7-17-15(16)12-23-21(25-17)14-5-4-10-22-11-14/h1-2,4-5,8-12,16,26H,3,6-7,13H2,(H,24,27)
• InChIKey: PBBCCFWQOMEVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.925283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2364438
• LogD (pH = 7.4): 2.2437835
• Log P: 2.2451828
• 摩尔折射率: 113.5947 cm^3
• 极化性: 40.245365 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5