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

• ChemBase编号: 714409
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1cc(c(C(=O)NC(C)C)cc1)Cl)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1ccc(c(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-5-15(16-20-9-11(4)22-16)24-18(26)23-12-6-7-13(14(19)8-12)17(25)21-10(2)3/h6-10,15H,5H2,1-4H3,(H,20,22)(H,21,25)(H2,23,24,26)
• InChIKey: MDNSDNXTRYKFIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.64034
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.8749603
• LogD (pH = 7.4): 2.4382937
• Log P: 2.454657
• 摩尔折射率: 102.9455 cm^3
• 极化性: 38.485905 Å^3
• 极化表面积: 98.91 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: 4
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6