N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrrolidine-1-sulfonamide

• ChemBase编号: 560801
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)c2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c23-25(24,22-11-4-5-12-22)21-17-10-6-9-16-15(17)13-19-18(20-16)14-7-2-1-3-8-14/h1-3,7-8,13,17,21H,4-6,9-12H2
• InChIKey: CPRCDDDYTQUTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrrolidine-1-sulfonamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrrolidine-1-sulfonamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrrolidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.384821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2317965
• LogD (pH = 7.4): 2.2316155
• Log P: 2.2320292
• 摩尔折射率: 107.5187 cm^3
• 极化性: 38.841255 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2