methyl 3-({[4-(cyclobutylmethoxy)phenyl]methyl}(cyclopropyl)sulfamoyl)thiophene-2-carboxylate

• ChemBase编号: 691341
• 分子式: C21H25NO5S2
• 平均质量: 435.5569
• 单一同位素质量: 435.11741491
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H25NO5S2/c1-26-21(23)20-19(11-12-28-20)29(24,25)22(17-7-8-17)13-15-5-9-18(10-6-15)27-14-16-3-2-4-16/h5-6,9-12,16-17H,2-4,7-8,13-14H2,1H3
• InChIKey: FIBAUWLAMTYASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[4-(cyclobutylmethoxy)phenyl]methyl}(cyclopropyl)sulfamoyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-({[4-(cyclobutylmethoxy)phenyl]methyl}(cyclopropyl)sulfamoyl)thiophene-2-carboxylate
• 别名: methyl 3-{[[4-(cyclobutylmethoxy)benzyl](cyclopropyl)amino]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2004995
• LogD (pH = 7.4): 4.2004995
• Log P: 4.2004995
• 摩尔折射率: 111.7545 cm^3
• 极化性: 44.160263 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8