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

• ChemBase编号: 630523
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)C1CC=CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H30N2O5S2/c1-29-21(26)19-17-11-14-23(20(25)16-9-5-4-6-10-16)15-18(17)30-22(19)31(27,28)24-12-7-2-3-8-13-24/h4-5,16H,2-3,6-15H2,1H3
• InChIKey: GAYVUGKJJDPPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3636775
• LogD (pH = 7.4): 3.363678
• Log P: 3.363678
• 摩尔折射率: 121.2697 cm^3
• 极化性: 47.05132 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3