N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-hydroxy-4-methylbenzamide

• ChemBase编号: 626542
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)c1c(cc(cc1)C)O)(C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N3O2/c1-13-7-8-14(18(26)9-13)19(27)24-16-10-22(5,6)11-17-15(16)12-23-20(25-17)21(2,3)4/h7-9,12,16,26H,10-11H2,1-6H3,(H,24,27)
• InChIKey: DVEDVZBSLMQXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-hydroxy-4-methylbenzamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-hydroxy-4-methylbenzamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-hydroxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.289571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.470457
• LogD (pH = 7.4): 5.4191346
• Log P: 5.471567
• 摩尔折射率: 107.4406 cm^3
• 极化性: 40.860767 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.1
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3