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

• ChemBase编号: 481633
• 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(CC2)Cc1ccc(cc1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30N2O5S2/c1-16(2)18-6-4-17(5-7-18)14-24-9-8-19-20(15-24)31-23(21(19)22(26)29-3)32(27,28)25-10-12-30-13-11-25/h4-7,16H,8-15H2,1-3H3
• InChIKey: ABUUDOWYUUNNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(morpholine-4-sulfonyl)-6-{[4-(propan-2-yl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-isopropylphenyl)methyl]-2-(morpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-isopropylbenzyl)-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): 3.2589624
• LogD (pH = 7.4): 3.8260758
• Log P: 3.8412502
• 摩尔折射率: 125.8146 cm^3
• 极化性: 49.217155 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: 3.92
• LOG S: -3.15
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4