N'-(3-chloro-4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbutanediamide

• ChemBase编号: 723264
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: c1(n(ccn1)C)CN(C(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)CCC
• Canonical SMILES: CCCN(C(=O)CCC(=O)Nc1ccc(c(c1)Cl)F)Cc1nccn1C
• InChI: InChI=1S/C18H22ClFN4O2/c1-3-9-24(12-16-21-8-10-23(16)2)18(26)7-6-17(25)22-13-4-5-15(20)14(19)11-13/h4-5,8,10-11H,3,6-7,9,12H2,1-2H3,(H,22,25)
• InChIKey: OFSPMFANVZXDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbutanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylsuccinamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylsuccinamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.6564283
• LogD (pH = 7.4): 2.18748
• Log P: 2.205151
• 摩尔折射率: 99.5148 cm^3
• 极化性: 37.27806 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.112114
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.71
• LOG S: -4.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1