2-chloro-N'-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethoxybenzoyl]acetohydrazide

• ChemBase编号: 81750
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: n1(c2c(cc(c(c2)OC)OC)C(=O)NNC(=O)CCl)c(ccc1C)C
• Canonical SMILES: ClCC(=O)NNC(=O)c1cc(OC)c(cc1n1c(C)ccc1C)OC
• InChI: InChI=1S/C17H20ClN3O4/c1-10-5-6-11(2)21(10)13-8-15(25-4)14(24-3)7-12(13)17(23)20-19-16(22)9-18/h5-8H,9H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: LNGVTCYIFPGJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethoxybenzoyl]acetohydrazide
• IUPAC传统名: 2-chloro-N'-[2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoyl]acetohydrazide
• 别名: N'-(2-chloroacetyl)-2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethoxybenzohydrazide

登记号

• MDL号: MFCD01763774
• PubChem SID: 162068869
• PubChem CID: 2777714

理论计算性质

• Acid pKa: 8.1224575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94593996
• LogD (pH = 7.4): 0.87743706
• Log P: 0.9469
• 摩尔折射率: 105.7337 cm^3
• 极化性: 36.481632 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true