[amino({4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl})methylidene]amino 2-chloroacetate

• ChemBase编号: 82275
• 分子式: C14H14ClN3O3S
• 平均质量: 339.79726
• 单一同位素质量: 339.04444
• SMILES: n1c(scc1COc1ccc(cc1)/C(=N/OC(=O)CCl)/N)C
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(cc1)OCc1csc(n1)C)\N
• InChI: InChI=1S/C14H14ClN3O3S/c1-9-17-11(8-22-9)7-20-12-4-2-10(3-5-12)14(16)18-21-13(19)6-15/h2-5,8H,6-7H2,1H3,(H2,16,18)
• InChIKey: PEEAHFUQQBULHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino({4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl})methylidene]amino 2-chloroacetate
• IUPAC传统名: [amino({4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl})methylidene]amino 2-chloroacetate
• 别名: O1-(2-chloroacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carbohydroximamide

登记号

• MDL号: MFCD00830780
• PubChem SID: 162069394
• PubChem CID: 9582193

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9786465
• LogD (pH = 7.4): 2.0006135
• Log P: 2.0009005
• 摩尔折射率: 83.1876 cm^3
• 极化性: 32.058456 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true