methyl 6-{[4-(2-methylpropyl)phenyl]methyl}-2-(morpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 717985
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(CC2)Cc1ccc(CC(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-17(2)14-18-4-6-19(7-5-18)15-25-9-8-20-21(16-25)32-24(22(20)23(27)30-3)33(28,29)26-10-12-31-13-11-26/h4-7,17H,8-16H2,1-3H3
• InChIKey: LNSWKCVCIKVGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(2-methylpropyl)phenyl]methyl}-2-(morpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[4-(2-methylpropyl)phenyl]methyl}-2-(morpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-isobutylbenzyl)-2-(4-morpholinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6997263
• LogD (pH = 7.4): 4.270467
• Log P: 4.2858186
• 摩尔折射率: 130.4156 cm^3
• 极化性: 51.05208 Å^3
• 极化表面积: 76.15 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: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.33
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5