4-(2-methylphenyl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 552651
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(c3c(C)cccc3)CCC2)ccc1)N
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C19H24N4O3S/c1-15-6-2-3-9-18(15)22-10-5-11-23(13-12-22)19(24)21-16-7-4-8-17(14-16)27(20,25)26/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,24)(H2,20,25,26)
• InChIKey: GDRANFWIIWZGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenyl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methylphenyl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.074193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1164484
• LogD (pH = 7.4): 2.239765
• Log P: 2.2424145
• 摩尔折射率: 108.0042 cm^3
• 极化性: 40.768333 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.79
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3