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

• ChemBase编号: 708200
• 分子式: C21H26N2O4S2
• 平均质量: 434.57214
• 单一同位素质量: 434.13339932
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(cc1)CC)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H26N2O4S2/c1-4-11-22-29(25,26)21-19(20(24)27-3)17-10-12-23(14-18(17)28-21)13-16-8-6-15(5-2)7-9-16/h4,6-9,22H,1,5,10-14H2,2-3H3
• InChIKey: CWQCWWVMGMMCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-ethylphenyl)methyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-ethylphenyl)methyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-(4-ethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7086835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6858218
• LogD (pH = 7.4): 4.1116295
• Log P: 4.171996
• 摩尔折射率: 116.4575 cm^3
• 极化性: 45.303566 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.31
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6