2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetic acid

• ChemBase编号: 630756
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c12c(noc1CCN(C2)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C14H14N2O3/c17-13(18)9-16-7-6-12-11(8-16)14(15-19-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18)
• InChIKey: KOTZVOJVSPTMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetic acid
• IUPAC传统名: {3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetic acid
• 别名: (3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7870361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1933795
• LogD (pH = 7.4): -1.2175897
• Log P: -1.193312
• 摩尔折射率: 70.189 cm^3
• 极化性: 27.694515 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.28
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3