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

• ChemBase编号: 691598
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(Cc1c(ccc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C22H30N2O5S2/c1-14-6-7-15(2)17(10-14)11-24-9-8-18-19(12-24)30-22(20(18)21(25)29-5)31(26,27)23-16(3)13-28-4/h6-7,10,16,23H,8-9,11-13H2,1-5H3
• InChIKey: TYSRZMPJFVUHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2,5-dimethylphenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2,5-dimethylphenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,5-dimethylbenzyl)-2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7176085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0842469
• LogD (pH = 7.4): 3.7960672
• Log P: 3.8294866
• 摩尔折射率: 123.1973 cm^3
• 极化性: 48.02796 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: 3.99
• LOG S: -3.64
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6