methyl (2Z)-2-(methoxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate

• ChemBase编号: 179302
• 分子式: C26H23N3O3S
• 平均质量: 457.54412
• 单一同位素质量: 457.14601261
• SMILES: c1(scc(n1)/C(=N/OC)/C(=O)OC)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CO/N=C(/c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\C(=O)OC
• InChI: InChI=1S/C26H23N3O3S/c1-31-24(30)23(29-32-2)22-18-33-25(27-22)28-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3,(H,27,28)/b29-23-
• InChIKey: NVIWFRIOSCYADR-FAJYDZGRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2Z)-2-(methoxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate
• IUPAC传统名: methyl (2Z)-2-(methoxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate
• 别名: 2-[(Z)-Methoxyimino]-2-[2-(tritylamino)thiazol-4-yl]acetic Acid Methyl Ester; (αZ)-α-(Methoxyimino)-2-[(triphenylmethyl)amino]-4-thiazoleacetic Acid Methyl Ester; (Z)-2-(2-Tritylaminothiazol-4-yl)-2-methoxyiminoacetic Acid Methyl Ester

登记号

• PubChem SID: 164235212
• PubChem CID: 14721061

理论计算性质

• Acid pKa: 10.905915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.612374
• LogD (pH = 7.4): 6.6156096
• Log P: 6.615782
• 摩尔折射率: 130.8825 cm^3
• 极化性: 49.390423 Å^3
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T887005

Intermediate in the preparation of labelled Cephalosporin derivatives.