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

• ChemBase编号: 373493
• 分子式: C28H29F2NO5S
• 平均质量: 529.5953664
• 单一同位素质量: 529.17345047
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1ccc(c(c1)F)F)CC1CCCO1
• InChI: InChI=1S/C28H29F2NO5S/c1-34-28-13-19(8-11-27(28)36-23-14-20-5-2-3-6-21(20)15-23)17-31(18-22-7-4-12-35-22)37(32,33)24-9-10-25(29)26(30)16-24/h2-3,5-6,8-11,13,16,22-23H,4,7,12,14-15,17-18H2,1H3
• InChIKey: MIRFIABHRBYWEL-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}-3,4-difluoro-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-3,4-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: 53.013657 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: 5.62
• LOG S: -6.34
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7