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

• ChemBase编号: 817986
• 分子式: C28H30FNO6S
• 平均质量: 527.6043032
• 单一同位素质量: 527.17778691
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H30FNO6S/c1-34-28(31)25-12-3-5-14-27(25)37(32,33)30(20-24-11-7-16-35-24)19-21-8-6-10-23(18-21)36-17-15-22-9-2-4-13-26(22)29/h2-6,8-10,12-14,18,24H,7,11,15-17,19-20H2,1H3
• InChIKey: QYVXKZXKKGXRRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.171333
• LogD (pH = 7.4): 5.171333
• Log P: 5.171333
• 摩尔折射率: 138.9491 cm^3
• 极化性: 54.198296 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: 5.89
• LOG S: -5.61
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 10