N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,6-difluoro-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 567986
• 分子式: C28H29F2NO5S
• 平均质量: 529.5953664
• 单一同位素质量: 529.17345047
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1c(F)cccc1F)CC1CCCO1
• InChI: InChI=1S/C28H29F2NO5S/c1-34-27-14-19(11-12-26(27)36-23-15-20-6-2-3-7-21(20)16-23)17-31(18-22-8-5-13-35-22)37(32,33)28-24(29)9-4-10-25(28)30/h2-4,6-7,9-12,14,22-23H,5,8,13,15-18H2,1H3
• InChIKey: PKCHJSCSFKNACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,6-difluoro-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,6-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2,6-difluoro-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.252542
• LogD (pH = 7.4): 5.252542
• Log P: 5.252542
• 摩尔折射率: 136.5832 cm^3
• 极化性: 53.018806 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.69
• LOG S: -6.14
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7