methyl 2-[cyclopentyl({[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl})sulfamoyl]benzoate

• ChemBase编号: 638807
• 分子式: C26H29NO6S2
• 平均质量: 515.64156
• 单一同位素质量: 515.14362965
• SMILES: S(=O)(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(C1CCCC1)Cc1ccc(c(c1)OCc1cccs1)OC
• InChI: InChI=1S/C26H29NO6S2/c1-31-23-14-13-19(16-24(23)33-18-21-10-7-15-34-21)17-27(20-8-3-4-9-20)35(29,30)25-12-6-5-11-22(25)26(28)32-2/h5-7,10-16,20H,3-4,8-9,17-18H2,1-2H3
• InChIKey: PDZLZMKAIDCAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[cyclopentyl({[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl})sulfamoyl]benzoate
• IUPAC传统名: methyl 2-[cyclopentyl({[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl})sulfamoyl]benzoate
• 别名: methyl 2-({cyclopentyl[4-methoxy-3-(2-thienylmethoxy)benzyl]amino}sulfonyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4312925
• LogD (pH = 7.4): 5.4312925
• Log P: 5.4312925
• 摩尔折射率: 135.4893 cm^3
• 极化性: 53.250763 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.61
• LOG S: -4.49
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 8