3,5-dimethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2-oxazole-4-sulfonamide

• ChemBase编号: 411769
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NC1CCCc2c1cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O3S/c1-12-18(13(2)26-22-12)27(24,25)23-17-10-6-9-16-15(17)11-20-19(21-16)14-7-4-3-5-8-14/h3-5,7-8,11,17,23H,6,9-10H2,1-2H3
• InChIKey: HSTIQGKWBPSMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)isoxazole-4-sulfonamide

理论计算性质

JChem

• 摩尔折射率: 112.7418 cm^3
• 极化性: 39.776234 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.334552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7122462
• LogD (pH = 7.4): 2.6696131
• Log P: 2.713056

Provided by Chembridge

• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.26