[amino(4-tert-butylphenyl)methylidene]amino 2-chloroacetate

• ChemBase编号: 84231
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: N(=C(\c1ccc(cc1)C(C)(C)C)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C13H17ClN2O2/c1-13(2,3)10-6-4-9(5-7-10)12(15)16-18-11(17)8-14/h4-7H,8H2,1-3H3,(H2,15,16)
• InChIKey: WKLQNAXOYSQAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-tert-butylphenyl)methylidene]amino 2-chloroacetate
• IUPAC传统名: [amino(4-tert-butylphenyl)methylidene]amino 2-chloroacetate
• 别名: O1-(2-chloroacetyl)-4-(tert-butyl)benzene-1-carbohydroximamide

登记号

• MDL号: MFCD00124907
• PubChem SID: 162071347
• PubChem CID: 9582342

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.097535
• LogD (pH = 7.4): 3.1155903
• Log P: 3.1158257
• 摩尔折射率: 71.6508 cm^3
• 极化性: 27.594906 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true