diethyl[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)sulfamoyl]amine

• ChemBase编号: 577432
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)c2ccccc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NC1CCCc2c1cnc(n2)c1ccccc1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-3-22(4-2)25(23,24)21-17-12-8-11-16-15(17)13-19-18(20-16)14-9-6-5-7-10-14/h5-7,9-10,13,17,21H,3-4,8,11-12H2,1-2H3
• InChIKey: BVHVTOGTGMQAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)sulfamoyl]amine
• IUPAC传统名: diethyl[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)sulfamoyl]amine
• 别名: N,N-diethyl-N'-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.417259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5562913
• LogD (pH = 7.4): 2.55614
• Log P: 2.556524
• 摩尔折射率: 109.4749 cm^3
• 极化性: 39.568813 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.21
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4