methyl 2-(diethylsulfamoyl)-6-[1-(2-methoxyphenyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 384586
• 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(CC)CC)c(c2c(s1)CN(C(Cc1c(OC)cccc1)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(Cc1ccccc1OC)C)CC
• InChI: InChI=1S/C23H32N2O5S2/c1-6-25(7-2)32(27,28)23-21(22(26)30-5)18-12-13-24(15-20(18)31-23)16(3)14-17-10-8-9-11-19(17)29-4/h8-11,16H,6-7,12-15H2,1-5H3
• InChIKey: XVLUECXQOBJYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[1-(2-methoxyphenyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[1-(2-methoxyphenyl)propan-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[2-(2-methoxyphenyl)-1-methylethyl]-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): 2.7002923
• LogD (pH = 7.4): 3.9658632
• Log P: 4.0759225
• 摩尔折射率: 127.6835 cm^3
• 极化性: 49.924923 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: 4.4
• LOG S: -2.83
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5