methyl 2-({[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}(cyclopropyl)sulfamoyl)benzoate

• ChemBase编号: 326439
• 分子式: C26H33NO6S
• 平均质量: 487.60832
• 单一同位素质量: 487.20285878
• SMILES: S(=O)(=O)(N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(C1CC1)Cc1ccc(c(c1)OC1CCCCCC1)OC
• InChI: InChI=1S/C26H33NO6S/c1-31-23-16-13-19(17-24(23)33-21-9-5-3-4-6-10-21)18-27(20-14-15-20)34(29,30)25-12-8-7-11-22(25)26(28)32-2/h7-8,11-13,16-17,20-21H,3-6,9-10,14-15,18H2,1-2H3
• InChIKey: ZLLMQDQFKDQCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}(cyclopropyl)sulfamoyl)benzoate
• IUPAC传统名: methyl 2-({[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}(cyclopropyl)sulfamoyl)benzoate
• 别名: methyl 2-{[[3-(cycloheptyloxy)-4-methoxybenzyl](cyclopropyl)amino]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.14864
• LogD (pH = 7.4): 5.14864
• Log P: 5.14864
• 摩尔折射率: 130.4 cm^3
• 极化性: 51.62654 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.67
• LOG S: -3.3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 7