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

• ChemBase编号: 544646
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2nc3c(c(n2)C)CCCC3)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N4O3S/c1-12-15-4-2-3-5-16(15)22-17(21-12)10-11-20-18(23)13-6-8-14(9-7-13)26(19,24)25/h6-9H,2-5,10-11H2,1H3,(H,20,23)(H2,19,24,25)
• InChIKey: MDYSJYDLDLHZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.950953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6130451
• LogD (pH = 7.4): 1.612283
• Log P: 1.6134018
• 摩尔折射率: 99.3279 cm^3
• 极化性: 38.20791 Å^3
• 极化表面积: 115.04 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: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5