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

• ChemBase编号: 493728
• 分子式: C28H31NO7S2
• 平均质量: 557.67824
• 单一同位素质量: 557.15419434
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(Cc1ccc(c(c1)OC)OC1Cc2c(C1)cccc2)CC1CCCO1
• InChI: InChI=1S/C28H31NO7S2/c1-33-25-14-19(9-10-24(25)36-23-15-20-6-3-4-7-21(20)16-23)17-29(18-22-8-5-12-35-22)38(31,32)26-11-13-37-27(26)28(30)34-2/h3-4,6-7,9-11,13-14,22-23H,5,8,12,15-18H2,1-2H3
• InChIKey: JLSIPBPXPLSPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• 别名: methyl 3-{[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl](tetrahydro-2-furanylmethyl)amino]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8834968
• LogD (pH = 7.4): 4.8834968
• Log P: 4.8834968
• 摩尔折射率: 145.0656 cm^3
• 极化性: 56.812965 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.11
• LOG S: -5.37
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 8