[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(pyridin-3-yloxy)propyl]amine

• ChemBase编号: 339145
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c2c([nH]c1CNCC(Oc1cnccc1)C)c(c(cc2)C)C
• Canonical SMILES: CC(Oc1cccnc1)CNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H22N4O/c1-12-6-7-16-18(14(12)3)22-17(21-16)11-20-9-13(2)23-15-5-4-8-19-10-15/h4-8,10,13,20H,9,11H2,1-3H3,(H,21,22)
• InChIKey: POUQOHNQRBCMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][2-(pyridin-3-yloxy)propyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(pyridin-3-yloxy)propan-1-amine

理论计算性质

JChem

• Acid pKa: 12.079353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33428848
• LogD (pH = 7.4): 2.1084874
• Log P: 2.7608142
• 摩尔折射率: 90.44 cm^3
• 极化性: 36.464626 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.15
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6