2-{4-[2-(4-chlorophenoxy)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid

• ChemBase编号: 703595
• 分子式: C18H16ClNO5
• 平均质量: 361.77634
• 单一同位素质量: 361.0717003
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)O)CCOc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CC1Oc2ccccc2N(C1=O)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C18H16ClNO5/c19-12-5-7-13(8-6-12)24-10-9-20-14-3-1-2-4-15(14)25-16(18(20)23)11-17(21)22/h1-8,16H,9-11H2,(H,21,22)
• InChIKey: OOGFKXYWAODHRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6230457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92060524
• LogD (pH = 7.4): -0.5411314
• Log P: 2.7937267
• 摩尔折射率: 89.8273 cm^3
• 极化性: 35.2448 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.0
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6