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

• ChemBase编号: 568098
• 分子式: C28H31NO5S
• 平均质量: 493.61444
• 单一同位素质量: 493.1922941
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C28H31NO5S/c1-32-28-16-21(13-14-27(28)34-25-17-22-8-5-6-9-23(22)18-25)19-29(20-24-10-7-15-33-24)35(30,31)26-11-3-2-4-12-26/h2-6,8-9,11-14,16,24-25H,7,10,15,17-20H2,1H3
• InChIKey: NGTAYCJNBGJBPG-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}-N-(oxolan-2-ylmethyl)benzenesulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-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): 4.9671383
• LogD (pH = 7.4): 4.9671383
• Log P: 4.9671383
• 摩尔折射率: 136.1504 cm^3
• 极化性: 53.630276 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.68
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7