N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 454726
• 分子式: C28H32FNO6S
• 平均质量: 529.6201832
• 单一同位素质量: 529.19343697
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(CC1OCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)OC
• InChI: InChI=1S/C28H32FNO6S/c1-33-23-12-13-27(34-2)28(18-23)37(31,32)30(20-25-10-6-15-35-25)19-21-7-5-9-24(17-21)36-16-14-22-8-3-4-11-26(22)29/h3-5,7-9,11-13,17-18,25H,6,10,14-16,19-20H2,1-2H3
• InChIKey: ISVBCSHDORDNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2,5-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8525133
• LogD (pH = 7.4): 4.8525133
• Log P: 4.8525133
• 摩尔折射率: 139.8502 cm^3
• 极化性: 54.807312 Å^3
• 极化表面积: 74.3 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: 5.65
• LOG S: -4.74
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 9