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

• ChemBase编号: 420804
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)c2ccccc2)CCC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-2-3-12-24(22,23)21-17-11-7-10-16-15(17)13-19-18(20-16)14-8-5-4-6-9-14/h4-6,8-9,13,17,21H,2-3,7,10-12H2,1H3
• InChIKey: NLAVNWVIDHQUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.216232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2760155
• LogD (pH = 7.4): 3.2756414
• Log P: 3.27625
• 摩尔折射率: 105.407 cm^3
• 极化性: 38.04165 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.73
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5