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

• ChemBase编号: 735758
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(c(c2c(s1)CN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H28N2O5S2/c1-6-10-23-31(26,27)22-20(21(25)29-5)17-9-11-24(13-19(17)30-22)12-16-7-8-18(28-4)15(3)14(16)2/h6-8,23H,1,9-13H2,2-5H3
• InChIKey: ZDHJOMSVDUGQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methoxy-2,3-dimethylphenyl)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-methoxy-2,3-dimethylphenyl)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-methoxy-2,3-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.713668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4506004
• LogD (pH = 7.4): 4.0143237
• Log P: 4.063522
• 摩尔折射率: 123.3609 cm^3
• 极化性: 47.766647 Å^3
• 极化表面积: 84.94 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: 4.27
• LOG S: -3.78
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6