N-(2-{[4-(chloromethyl)phenyl]formohydrazido}-2-oxoethyl)-4-methylthiophene-2-carboxamide

• ChemBase编号: 81688
• 分子式: C16H16ClN3O3S
• 平均质量: 365.83454
• 单一同位素质量: 365.06009007
• SMILES: s1c(cc(c1)C)C(=O)NCC(=O)NNC(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NNC(=O)CNC(=O)c1scc(c1)C
• InChI: InChI=1S/C16H16ClN3O3S/c1-10-6-13(24-9-10)16(23)18-8-14(21)19-20-15(22)12-4-2-11(7-17)3-5-12/h2-6,9H,7-8H2,1H3,(H,18,23)(H,19,21)(H,20,22)
• InChIKey: YPRHLLNIXLUHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(chloromethyl)phenyl]formohydrazido}-2-oxoethyl)-4-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2-{[4-(chloromethyl)phenyl]formohydrazido}-2-oxoethyl)-4-methylthiophene-2-carboxamide
• 别名: N2-(2-{2-[4-(chloromethyl)benzoyl]hydrazino}-2-oxoethyl)-4-methylthiophene-2-carboxamide

登记号

• MDL号: MFCD00096542
• PubChem SID: 162068807
• PubChem CID: 2777622

理论计算性质

• Acid pKa: 9.370749
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9968209
• LogD (pH = 7.4): 1.9927814
• Log P: 1.9968728
• 摩尔折射率: 93.2743 cm^3
• 极化性: 34.694756 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true