(benzylsulfamoyl)[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine

• ChemBase编号: 548991
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNS(=O)(=O)NCc2ccccc2)nc2c1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-14-16-9-5-6-10-17(16)22-18(21-14)11-12-19-25(23,24)20-13-15-7-3-2-4-8-15/h2-4,7-8,19-20H,5-6,9-13H2,1H3
• InChIKey: OVPJHNJJABSMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.209172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2861273
• LogD (pH = 7.4): 2.289674
• Log P: 2.290343
• 摩尔折射率: 98.3845 cm^3
• 极化性: 38.664116 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 2.83
• LOG S: -4.25
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5