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

• ChemBase编号: 492976
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1Cl)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1Cl)C(=O)NC)Cc1nccn1C
• InChI: InChI=1S/C17H22ClN5O2/c1-4-8-23(11-15-20-7-9-22(15)3)17(25)21-14-10-12(16(24)19-2)5-6-13(14)18/h5-7,9-10H,4,8,11H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: PRJCSFXEYQQQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.876573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2371649
• LogD (pH = 7.4): 1.7676575
• Log P: 1.7852998
• 摩尔折射率: 99.2347 cm^3
• 极化性: 36.64742 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6