2-chloro-N,N-dimethyl-4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 685874
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)N(CCCc2n(ccn2)C)C)cc1)Cl
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1ccc(c(c1)Cl)C(=O)N(C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-22(2)17(25)14-8-7-13(12-15(14)19)21-18(26)24(4)10-5-6-16-20-9-11-23(16)3/h7-9,11-12H,5-6,10H2,1-4H3,(H,21,26)
• InChIKey: HVUHVQBKODMBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,N-dimethyl-4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-N,N-dimethyl-4-({methyl[3-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)benzamide
• 别名: 2-chloro-N,N-dimethyl-4-[({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.646136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9217577
• LogD (pH = 7.4): 1.6167659
• Log P: 1.6553195
• 摩尔折射率: 104.3132 cm^3
• 极化性: 38.48249 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.1
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6