N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropanesulfonamide

• ChemBase编号: 466466
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)c2ccccc2)CCC1)C1CC1
• Canonical SMILES: O=S(=O)(C1CC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C17H19N3O2S/c21-23(22,13-9-10-13)20-16-8-4-7-15-14(16)11-18-17(19-15)12-5-2-1-3-6-12/h1-3,5-6,11,13,16,20H,4,7-10H2
• InChIKey: AFABIFJMVHQRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropanesulfonamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropanesulfonamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.435375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5625715
• LogD (pH = 7.4): 2.5624342
• Log P: 2.5628028
• 摩尔折射率: 98.8684 cm^3
• 极化性: 35.472996 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3