N-(butan-2-yl)-N-cyclopentyl-2-methoxy-5-sulfamoylbenzamide

• ChemBase编号: 468354
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: C(=O)(c1cc(S(=O)(=O)N)ccc1OC)N(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cc(ccc1OC)S(=O)(=O)N)C1CCCC1)C
• InChI: InChI=1S/C17H26N2O4S/c1-4-12(2)19(13-7-5-6-8-13)17(20)15-11-14(24(18,21)22)9-10-16(15)23-3/h9-13H,4-8H2,1-3H3,(H2,18,21,22)
• InChIKey: PFQBPWJAJABJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-cyclopentyl-2-methoxy-5-sulfamoylbenzamide
• IUPAC传统名: N-cyclopentyl-2-methoxy-N-(sec-butyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(sec-butyl)-N-cyclopentyl-2-methoxybenzamide

理论计算性质

JChem

• Log P: 2.370205
• 摩尔折射率: 93.6555 cm^3
• 极化性: 36.8313 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.230774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3701978
• LogD (pH = 7.4): 2.3696373

Provided by Chembridge

• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1