2-(1,4-oxazepane-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 386606
• 分子式: C13H18N2O5S2
• 平均质量: 346.42242
• 单一同位素质量: 346.06571369
• SMILES: c1(S(=O)(=O)N2CCOCCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCOCCC1
• InChI: InChI=1S/C13H18N2O5S2/c16-12(17)11-9-2-3-14-8-10(9)21-13(11)22(18,19)15-4-1-6-20-7-5-15/h14H,1-8H2,(H,16,17)
• InChIKey: UBCAUAWNPFERDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-oxazepane-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(1,4-oxazepane-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-(1,4-oxazepan-4-ylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.838951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2681358
• LogD (pH = 7.4): -2.3567784
• Log P: -2.2689447
• 摩尔折射率: 81.8128 cm^3
• 极化性: 32.236767 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -1.55
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2