methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 659969
• 分子式: C20H26N4O5S3
• 平均质量: 498.63924
• 单一同位素质量: 498.10653295
• SMILES: c1(c(c2c(s1)CN(C(=O)c1c(nns1)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(=O)c1snnc1C
• InChI: InChI=1S/C20H26N4O5S3/c1-12-17(31-23-22-12)18(25)24-9-8-14-15(11-24)30-20(16(14)19(26)29-2)32(27,28)21-10-13-6-4-3-5-7-13/h13,21H,3-11H2,1-2H3
• InChIKey: DNRQTLAOVNEAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.666179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.911877
• LogD (pH = 7.4): 2.752506
• Log P: 2.9144914
• 摩尔折射率: 122.4003 cm^3
• 极化性: 47.053993 Å^3
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.37
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5