[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(1-methylcyclopropyl)methyl]amine

• ChemBase编号: 638802
• 分子式: C15H20ClN3
• 平均质量: 277.7924
• 单一同位素质量: 277.13457534
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(CC1(CC1)C)C
• Canonical SMILES: CN(CC1(C)CC1)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C15H20ClN3/c1-15(6-7-15)10-19(2)8-5-14-17-12-4-3-11(16)9-13(12)18-14/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)
• InChIKey: YRSCHIPOHMIRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(1-methylcyclopropyl)methyl]amine
• IUPAC传统名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(1-methylcyclopropyl)methyl]amine
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(1-methylcyclopropyl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.335303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16143195
• LogD (pH = 7.4): 1.5271127
• Log P: 3.2737029
• 摩尔折射率: 78.6825 cm^3
• 极化性: 31.973392 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.58
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5