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

• ChemBase编号: 518774
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(Cc1cc(c(cc1C)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H30N2O5S2/c1-15-11-17(3)18(12-16(15)2)13-24-6-5-19-20(14-24)31-23(21(19)22(26)29-4)32(27,28)25-7-9-30-10-8-25/h11-12H,5-10,13-14H2,1-4H3
• InChIKey: UKCYXHLEOOFNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(morpholine-4-sulfonyl)-6-[(2,4,5-trimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(morpholine-4-sulfonyl)-6-[(2,4,5-trimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(4-morpholinylsulfonyl)-6-(2,4,5-trimethylbenzyl)-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): 3.2071922
• LogD (pH = 7.4): 4.0972443
• Log P: 4.136505
• 摩尔折射率: 126.7474 cm^3
• 极化性: 49.068806 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.89
• LOG S: -2.79
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4