2-{4-[(6-chloropyridin-3-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid

• ChemBase编号: 631637
• 分子式: C16H13ClN2O4
• 平均质量: 332.73842
• 单一同位素质量: 332.05638459
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)O)Cc1cnc(Cl)cc1
• Canonical SMILES: OC(=O)CC1Oc2ccccc2N(C1=O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C16H13ClN2O4/c17-14-6-5-10(8-18-14)9-19-11-3-1-2-4-12(11)23-13(16(19)22)7-15(20)21/h1-6,8,13H,7,9H2,(H,20,21)
• InChIKey: JZPAZALABKCJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloropyridin-3-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid
• IUPAC传统名: {4-[(6-chloropyridin-3-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetic acid
• 别名: {4-[(6-chloropyridin-3-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5477078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.070882864
• LogD (pH = 7.4): -1.4845123
• Log P: 1.8766549
• 摩尔折射率: 82.7921 cm^3
• 极化性: 31.90544 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.16
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4