[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 821873
• 分子式: C15H22ClN3O
• 平均质量: 295.80768
• 单一同位素质量: 295.14514002
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCc1nc2c([nH]1)ccc(c2)Cl)C)(C)C
• InChI: InChI=1S/C15H22ClN3O/c1-10(8-15(2,3)20-4)17-9-14-18-12-6-5-11(16)7-13(12)19-14/h5-7,10,17H,8-9H2,1-4H3,(H,18,19)
• InChIKey: LCHDYXNUZRONQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-4-methylpentan-2-amine

理论计算性质

JChem

• Acid pKa: 11.384551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13820796
• LogD (pH = 7.4): 1.5522115
• Log P: 2.621775
• 摩尔折射率: 81.733 cm^3
• 极化性: 33.462204 Å^3
• 极化表面积: 49.94 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: 3.09
• LOG S: -2.99
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6