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

• ChemBase编号: 322015
• 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(CC2)CCCc1ccccc1)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O5S2/c1-16(15-28-2)23-31(26,27)22-20(21(25)29-3)18-11-13-24(14-19(18)30-22)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,23H,7,10-15H2,1-3H3
• InChIKey: OQQZDMUCFIKUIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7876167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3424544
• LogD (pH = 7.4): 3.4182277
• Log P: 3.3815148
• 摩尔折射率: 122.4709 cm^3
• 极化性: 48.10671 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.93
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8