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

• ChemBase编号: 608193
• 分子式: C26H28ClNO5S2
• 平均质量: 534.08722
• 单一同位素质量: 533.10974268
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1ccc(s1)Cl)CC1CCCO1
• InChI: InChI=1S/C26H28ClNO5S2/c1-31-24-13-18(8-9-23(24)33-22-14-19-5-2-3-6-20(19)15-22)16-28(17-21-7-4-12-32-21)35(29,30)26-11-10-25(27)34-26/h2-3,5-6,8-11,13,21-22H,4,7,12,14-17H2,1H3
• InChIKey: IGPHAMOTIPSJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• 别名: 5-chloro-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): 5.6836166
• LogD (pH = 7.4): 5.6836166
• Log P: 5.6836166
• 摩尔折射率: 136.3808 cm^3
• 极化性: 54.29638 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: 5.85
• LOG S: -5.92
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7