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

• ChemBase编号: 424456
• 分子式: C23H26N2O5S2
• 平均质量: 474.59294
• 单一同位素质量: 474.12831394
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C23H26N2O5S2/c1-17(2)16-30-20-6-4-18(5-7-20)14-25(15-19-8-11-24-12-9-19)32(27,28)21-10-13-31-22(21)23(26)29-3/h4-13,17H,14-16H2,1-3H3
• InChIKey: LBUACADYSQZONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[4-(2-methylpropoxy)phenyl]methyl}(pyridin-4-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-({[4-(2-methylpropoxy)phenyl]methyl}(pyridin-4-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• 别名: methyl 3-{[(4-isobutoxybenzyl)(4-pyridinylmethyl)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): 4.1515813
• LogD (pH = 7.4): 4.2592783
• Log P: 4.260893
• 摩尔折射率: 124.2002 cm^3
• 极化性: 48.76504 Å^3
• 极化表面积: 85.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.12
• 极化表面积: 85.8 Å^2
• 可自由旋转的化学键: 8