[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 778784
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCc1[nH]c2c(n1)cc(c(c2)C)C)C)(C)C
• InChI: InChI=1S/C17H27N3O/c1-11-7-14-15(8-12(11)2)20-16(19-14)10-18-13(3)9-17(4,5)21-6/h7-8,13,18H,9-10H2,1-6H3,(H,19,20)
• InChIKey: KFHOIRSEBOYTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-4-methoxy-4-methylpentan-2-amine

理论计算性质

JChem

• Acid pKa: 11.965441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28450808
• LogD (pH = 7.4): 1.970204
• Log P: 3.044573
• 摩尔折射率: 87.0106 cm^3
• 极化性: 35.161407 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: 3.25
• LOG S: -3.08
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6