2-chloro-5-acetamido-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}benzamide

• ChemBase编号: 675576
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(C(=O)NCC2(CC2)Cn2cncc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC1(CC1)Cn1cncc1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-12(23)21-13-2-3-15(18)14(8-13)16(24)20-9-17(4-5-17)10-22-7-6-19-11-22/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: IYJJMNOUNVSAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• 别名: 5-(acetylamino)-2-chloro-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.237838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83181256
• LogD (pH = 7.4): 1.2960619
• Log P: 1.3641531
• 摩尔折射率: 93.4639 cm^3
• 极化性: 34.85591 Å^3
• 极化表面积: 76.02 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: 0.9
• LOG S: -2.5
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6