5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 742089
• 分子式: C14H12N2O3S
• 平均质量: 288.32168
• 单一同位素质量: 288.05686325
• SMILES: N1(C(=O)c2sc(cc2)C(=O)O)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C14H12N2O3S/c17-13(11-4-5-12(20-11)14(18)19)16-7-9(8-16)10-3-1-2-6-15-10/h1-6,9H,7-8H2,(H,18,19)
• InChIKey: JPGJRQYGUFIHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.261367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54108304
• LogD (pH = 7.4): -1.8234451
• Log P: 0.37625632
• 摩尔折射率: 73.5808 cm^3
• 极化性: 27.752478 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -0.64
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3