methyl 2-({[4-(cyclobutylmethoxy)phenyl]methyl}(cyclopropyl)sulfamoyl)benzoate

• ChemBase编号: 861459
• 分子式: C23H27NO5S
• 平均质量: 429.52918
• 单一同位素质量: 429.16099397
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C23H27NO5S/c1-28-23(25)21-7-2-3-8-22(21)30(26,27)24(19-11-12-19)15-17-9-13-20(14-10-17)29-16-18-5-4-6-18/h2-3,7-10,13-14,18-19H,4-6,11-12,15-16H2,1H3
• InChIKey: JPYFCDPQASJBAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.287618
• LogD (pH = 7.4): 4.287618
• Log P: 4.287618
• 摩尔折射率: 114.8646 cm^3
• 极化性: 45.418858 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: 4.87
• LOG S: -4.31
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8