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

• ChemBase编号: 433067
• 分子式: C23H32N2O5S2
• 平均质量: 480.64058
• 单一同位素质量: 480.17526413
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(CC2)Cc1ccc(cc1)OCC)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)OCC)C
• InChI: InChI=1S/C23H32N2O5S2/c1-5-7-13-24(3)32(27,28)23-21(22(26)29-4)19-12-14-25(16-20(19)31-23)15-17-8-10-18(11-9-17)30-6-2/h8-11H,5-7,12-16H2,1-4H3
• InChIKey: NGMQLTQYEUBDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(4-ethoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(4-ethoxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-(4-ethoxybenzyl)-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): 3.9124243
• LogD (pH = 7.4): 4.3287745
• Log P: 4.337777
• 摩尔折射率: 127.6347 cm^3
• 极化性: 49.996098 Å^3
• 极化表面积: 76.15 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: 4.58
• LOG S: -3.64
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5