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

• ChemBase编号: 823235
• 分子式: C28H30FNO5S
• 平均质量: 511.6049032
• 单一同位素质量: 511.18287229
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H30FNO5S/c1-33-27-15-20(12-13-26(27)35-24-16-21-7-2-3-8-22(21)17-24)18-30(19-23-9-6-14-34-23)36(31,32)28-11-5-4-10-25(28)29/h2-5,7-8,10-13,15,23-24H,6,9,14,16-19H2,1H3
• InChIKey: SKGLYWSJADUTGC-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-fluoro-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2-fluoro-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): 5.1098404
• LogD (pH = 7.4): 5.1098404
• Log P: 5.1098404
• 摩尔折射率: 136.3668 cm^3
• 极化性: 53.307995 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: 5.54
• LOG S: -5.26
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7