N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)benzenesulfonamide

• ChemBase编号: 513394
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)CC(NS(=O)(=O)c2ccccc2)c2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-19(2,3)18-21-13-15-16(22-18)11-20(4,5)12-17(15)23-26(24,25)14-9-7-6-8-10-14/h6-10,13,17,23H,11-12H2,1-5H3
• InChIKey: KGNCYNCQPCDFTG-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)benzenesulfonamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)benzenesulfonamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.159949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4935026
• LogD (pH = 7.4): 4.493222
• Log P: 4.4939165
• 摩尔折射率: 103.498 cm^3
• 极化性: 40.930042 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.96
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3