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

• ChemBase编号: 576400
• 分子式: C26H29NO5S2
• 平均质量: 499.64216
• 单一同位素质量: 499.14871503
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)c1sccc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H29NO5S2/c1-30-25-14-19(10-11-24(25)32-23-15-20-6-2-3-7-21(20)16-23)17-27(18-22-8-4-12-31-22)34(28,29)26-9-5-13-33-26/h2-3,5-7,9-11,13-14,22-23H,4,8,12,15-18H2,1H3
• InChIKey: LFNNPHYXGUJVMV-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)thiophene-2-sulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.913576
• LogD (pH = 7.4): 4.913576
• Log P: 4.913576
• 摩尔折射率: 132.4161 cm^3
• 极化性: 52.33349 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: 5.12
• LOG S: -4.86
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7