methyl 3-[cyclopentyl({[4-methoxy-3-(propan-2-yloxy)phenyl]methyl})sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 587754
• 分子式: C22H29NO6S2
• 平均质量: 467.59876
• 单一同位素质量: 467.14362965
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC
• InChI: InChI=1S/C22H29NO6S2/c1-15(2)29-19-13-16(9-10-18(19)27-3)14-23(17-7-5-6-8-17)31(25,26)20-11-12-30-21(20)22(24)28-4/h9-13,15,17H,5-8,14H2,1-4H3
• InChIKey: NCCJOHGKJDYPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[cyclopentyl({[4-methoxy-3-(propan-2-yloxy)phenyl]methyl})sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{cyclopentyl[(3-isopropoxy-4-methoxyphenyl)methyl]sulfamoyl}thiophene-2-carboxylate
• 别名: methyl 3-{[cyclopentyl(3-isopropoxy-4-methoxybenzyl)amino]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4802027
• LogD (pH = 7.4): 4.4802027
• Log P: 4.4802027
• 摩尔折射率: 120.0441 cm^3
• 极化性: 47.42024 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.78
• LOG S: -2.99
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 6