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

• ChemBase编号: 497889
• 分子式: C22H27ClN2O5S2
• 平均质量: 499.04318
• 单一同位素质量: 498.10499165
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1c(ccc(c1)Cl)O)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(Cl)ccc1O)CC(=C)C
• InChI: InChI=1S/C22H27ClN2O5S2/c1-5-25(11-14(2)3)32(28,29)22-20(21(27)30-4)17-8-9-24(13-19(17)31-22)12-15-10-16(23)6-7-18(15)26/h6-7,10,26H,2,5,8-9,11-13H2,1,3-4H3
• InChIKey: PNOJVVLLOVHJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(5-chloro-2-hydroxyphenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(5-chloro-2-hydroxyphenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(5-chloro-2-hydroxybenzyl)-2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 8.172877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7951124
• LogD (pH = 7.4): 4.356092
• Log P: 4.44664
• 摩尔折射率: 127.5283 cm^3
• 极化性: 49.749416 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.59
• LOG S: -4.02
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6