methyl 2-(azepane-1-sulfonyl)-6-[(2-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 825414
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)Cc1ccccc1O
• InChI: InChI=1S/C22H28N2O5S2/c1-29-21(26)20-17-10-13-23(14-16-8-4-5-9-18(16)25)15-19(17)30-22(20)31(27,28)24-11-6-2-3-7-12-24/h4-5,8-9,25H,2-3,6-7,10-15H2,1H3
• InChIKey: SQDNSNDSZCDDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-[(2-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-[(2-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(2-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 8.738327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7542138
• LogD (pH = 7.4): 3.7304547
• Log P: 3.8061109
• 摩尔折射率: 121.2732 cm^3
• 极化性: 47.374313 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 3.63
• LOG S: -3.18
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4