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

• ChemBase编号: 442835
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(Cc1c(C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O5S2/c1-15-5-3-4-6-16(15)13-22-8-7-17-18(14-22)29-21(19(17)20(24)27-2)30(25,26)23-9-11-28-12-10-23/h3-6H,7-14H2,1-2H3
• InChIKey: WUZPVAOIOQJLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-methylphenyl)methyl]-2-(morpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-methylphenyl)methyl]-2-(morpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-methylbenzyl)-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): 2.3327987
• LogD (pH = 7.4): 3.0832026
• Log P: 3.1096623
• 摩尔折射率: 116.665 cm^3
• 极化性: 45.552673 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: 2.94
• LOG S: -1.72
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4