methyl 2-[butyl(methyl)sulfamoyl]-6-[(4-methoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 711589
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(CC2)Cc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C22H30N2O5S2/c1-5-6-12-23(2)31(26,27)22-20(21(25)29-4)18-11-13-24(15-19(18)30-22)14-16-7-9-17(28-3)10-8-16/h7-10H,5-6,11-15H2,1-4H3
• InChIKey: MQSUDUSDYQUKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(4-methoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(4-methoxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-(4-methoxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.554502
• LogD (pH = 7.4): 3.97193
• Log P: 3.9809692
• 摩尔折射率: 122.8861 cm^3
• 极化性: 48.1615 Å^3
• 极化表面积: 76.15 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: 4.05
• LOG S: -2.96
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5