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

• ChemBase编号: 635066
• 分子式: C21H27ClN2O5S2
• 平均质量: 487.03248
• 单一同位素质量: 486.10499165
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1cc(c(cc1)O)Cl)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C21H27ClN2O5S2/c1-4-5-9-23(2)31(27,28)21-19(20(26)29-3)15-8-10-24(13-18(15)30-21)12-14-6-7-17(25)16(22)11-14/h6-7,11,25H,4-5,8-10,12-13H2,1-3H3
• InChIKey: NCXZJAVBTVFVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.92718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2335496
• LogD (pH = 7.4): 4.323499
• Log P: 4.43912
• 摩尔折射率: 123.2086 cm^3
• 极化性: 48.19217 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: 4.14
• LOG S: -4.14
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5