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

• ChemBase编号: 548115
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(CC(c1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)CC(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O5S2/c1-16(17-6-4-3-5-7-17)14-23-9-8-18-19(15-23)30-22(20(18)21(25)28-2)31(26,27)24-10-12-29-13-11-24/h3-7,16H,8-15H2,1-2H3
• InChIKey: TWLBARVUNFBFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(morpholine-4-sulfonyl)-6-(2-phenylpropyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(morpholine-4-sulfonyl)-6-(2-phenylpropyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(4-morpholinylsulfonyl)-6-(2-phenylpropyl)-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): 1.6056709
• LogD (pH = 7.4): 3.059636
• Log P: 3.249875
• 摩尔折射率: 120.8504 cm^3
• 极化性: 47.38731 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.5
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5