2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxy)acetic acid

• ChemBase编号: 4683
• 分子式: C16H13ClN2O6
• 平均质量: 364.73722
• 单一同位素质量: 364.04621383
• SMILES: c1([N+](=O)[O-])cc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)ccc1
• Canonical SMILES: OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
• InChIKey: VABIMMIJVWNHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxy)acetic acid
• IUPAC传统名: 5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxyacetic acid
• 别名: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID

登记号

• PubChem SID: 160968115; 99443501
• PubChem CID: 16058630

理论计算性质

JChem

• Acid pKa: 2.9973822
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1713947
• LogD (pH = 7.4): -0.8385285
• Log P: 2.6363761
• 摩尔折射率: 89.323 cm^3
• 极化性: 33.393005 Å^3
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -4.68
• 溶解度: 7.55e-03 g/l

详细说明

DrugBank - DB07030

Drug information: experimental