methyl 3-[({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)(oxolan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 656031
• 分子式: C26H28FNO6S2
• 平均质量: 533.6320232
• 单一同位素质量: 533.13420784
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(CC1OCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C26H28FNO6S2/c1-32-26(29)25-24(12-15-35-25)36(30,31)28(18-22-9-5-13-33-22)17-19-6-4-8-21(16-19)34-14-11-20-7-2-3-10-23(20)27/h2-4,6-8,10,12,15-16,22H,5,9,11,13-14,17-18H2,1H3
• InChIKey: MYFHFKRWTCDXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)(oxolan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)(oxolan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• 别名: methyl 3-{[{3-[2-(2-fluorophenyl)ethoxy]benzyl}(tetrahydro-2-furanylmethyl)amino]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.084214
• LogD (pH = 7.4): 5.084214
• Log P: 5.084214
• 摩尔折射率: 135.839 cm^3
• 极化性: 52.954712 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.63
• LOG S: -5.62
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 10