N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-hydroxy-3-methoxybenzamide

• ChemBase编号: 578577
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)c1c(c(OC)ccc1)O)(C)C
• Canonical SMILES: COc1cccc(c1O)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-21(2,3)20-23-12-14-15(10-22(4,5)11-16(14)25-20)24-19(27)13-8-7-9-17(28-6)18(13)26/h7-9,12,15,26H,10-11H2,1-6H3,(H,24,27)
• InChIKey: OPAQYIGZYWBYIK-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-3-methoxybenzamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-hydroxy-3-methoxybenzamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.727325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7750115
• LogD (pH = 7.4): 4.755795
• Log P: 4.7756763
• 摩尔折射率: 108.8626 cm^3
• 极化性: 41.621037 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.91
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4