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

• ChemBase编号: 414288
• 分子式: C19H30N2O4S3
• 平均质量: 446.6475
• 单一同位素质量: 446.13677045
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(CC2)CCCSC)C(=O)OC
• Canonical SMILES: CSCCCN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C19H30N2O4S3/c1-25-18(22)17-15-8-12-20(9-7-13-26-2)14-16(15)27-19(17)28(23,24)21-10-5-3-4-6-11-21/h3-14H2,1-2H3
• InChIKey: UCKUBPZDYBKOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-[3-(methylsulfanyl)propyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-[3-(methylsulfanyl)propyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-[3-(methylthio)propyl]-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): 2.300666
• LogD (pH = 7.4): 3.3350916
• Log P: 3.3934395
• 摩尔折射率: 116.517 cm^3
• 极化性: 45.764084 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -2.78
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5