methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 401470
• 分子式: C20H24N4O5S3
• 平均质量: 496.62336
• 单一同位素质量: 496.09088289
• SMILES: c1(c(c2c(s1)CN(C(=O)c1nsnc1)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)C(=O)c1nsnc1
• InChI: InChI=1S/C20H24N4O5S3/c1-29-19(26)17-14-8-10-24(18(25)15-11-21-31-23-15)12-16(14)30-20(17)32(27,28)22-9-7-13-5-3-2-4-6-13/h5,11,22H,2-4,6-10,12H2,1H3
• InChIKey: NFXINWYRCDFTBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6660485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7886665
• LogD (pH = 7.4): 2.629258
• Log P: 2.7912817
• 摩尔折射率: 123.6589 cm^3
• 极化性: 46.888847 Å^3
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.25
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 6