2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid

• ChemBase编号: 844650
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c12c(noc1CCN(C2)CC(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C18H16N2O3/c21-17(22)11-20-9-8-16-15(10-20)18(19-23-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H,21,22)
• InChIKey: XXNQOJWNDSAQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9103626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20559597
• LogD (pH = 7.4): -0.22194234
• Log P: -0.205651
• 摩尔折射率: 86.6392 cm^3
• 极化性: 35.219948 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: 2.55
• LOG S: -5.7
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3