3-({2-[cyclopentyl(methyl)amino]ethyl}(methyl)sulfamoyl)-N-ethyl-N-methylbenzamide

• ChemBase编号: 527691
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N(CCN(C1CCCC1)C)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-5-20(2)19(23)16-9-8-12-18(15-16)26(24,25)22(4)14-13-21(3)17-10-6-7-11-17/h8-9,12,15,17H,5-7,10-11,13-14H2,1-4H3
• InChIKey: APCYKRCHCSIHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[cyclopentyl(methyl)amino]ethyl}(methyl)sulfamoyl)-N-ethyl-N-methylbenzamide
• IUPAC传统名: 3-({2-[cyclopentyl(methyl)amino]ethyl}(methyl)sulfamoyl)-N-ethyl-N-methylbenzamide
• 别名: 3-{[{2-[cyclopentyl(methyl)amino]ethyl}(methyl)amino]sulfonyl}-N-ethyl-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8526303
• LogD (pH = 7.4): 0.89136034
• Log P: 2.0547755
• 摩尔折射率: 106.062 cm^3
• 极化性: 41.333626 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.01
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7