N-{3-[(1E)-[(tert-butoxy)imino]methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide

• ChemBase编号: 6283
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: o1c(c(cc1)C(=S)Nc1cc(c(cc1)Cl)/C=N/OC(C)(C)C)C
• Canonical SMILES: Clc1ccc(cc1/C=N/OC(C)(C)C)NC(=S)c1ccoc1C
• InChI: InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
• InChIKey: PLGIIOKXCKDKEU-VXLYETTFSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1E)-[(tert-butoxy)imino]methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide
• IUPAC传统名: N-{3-[(1E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide
• 别名: N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE

登记号

• PubChem SID: 162103362
• PubChem CID: 9554696

理论计算性质

JChem

• Acid pKa: 10.865608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0522966
• LogD (pH = 7.4): 5.052607
• Log P: 5.0527544
• 摩尔折射率: 100.7439 cm^3
• 极化性: 37.43602 Å^3
• 极化表面积: 46.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.11
• LOG S: -4.62
• 溶解度: 8.43e-03 g/l

详细说明

DrugBank - DB08680

Drug information: experimental