methyl 3-({[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}(pyridin-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate

• ChemBase编号: 421680
• 分子式: C27H32N2O6S2
• 平均质量: 544.68278
• 单一同位素质量: 544.17017875
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(Cc1ncccc1)Cc1cc(c(OC2CCCCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(S(=O)(=O)c1ccsc1C(=O)OC)Cc1ccccn1
• InChI: InChI=1S/C27H32N2O6S2/c1-33-24-17-20(12-13-23(24)35-22-10-5-3-4-6-11-22)18-29(19-21-9-7-8-15-28-21)37(31,32)25-14-16-36-26(25)27(30)34-2/h7-9,12-17,22H,3-6,10-11,18-19H2,1-2H3
• InChIKey: SWZSITOCBWVYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}(pyridin-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-({[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}(pyridin-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• 别名: methyl 3-{[[4-(cycloheptyloxy)-3-methoxybenzyl](2-pyridinylmethyl)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): 5.167545
• LogD (pH = 7.4): 5.184015
• Log P: 5.1842294
• 摩尔折射率: 142.0122 cm^3
• 极化性: 56.090435 Å^3
• 极化表面积: 95.03 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: 5.13
• LOG S: -5.28
• 极化表面积: 95.03 Å^2
• 可自由旋转的化学键: 8