methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(3-methoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 823597
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1cc(OC)ccc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)OC)CC(=C)C
• InChI: InChI=1S/C23H30N2O5S2/c1-6-25(13-16(2)3)32(27,28)23-21(22(26)30-5)19-10-11-24(15-20(19)31-23)14-17-8-7-9-18(12-17)29-4/h7-9,12H,2,6,10-11,13-15H2,1,3-5H3
• InChIKey: SMKJXYZRFGDGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(3-methoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(3-methoxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-6-(3-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): 3.5341918
• LogD (pH = 7.4): 3.978504
• Log P: 3.9884892
• 摩尔折射率: 127.2058 cm^3
• 极化性: 49.750607 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: 4.16
• LOG S: -2.63
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6