[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(furan-2-yl)ethyl]methylamine

• ChemBase编号: 386830
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H21N3O/c1-11-7-8-14-17(12(11)2)19-16(18-14)10-20(4)13(3)15-6-5-9-21-15/h5-9,13H,10H2,1-4H3,(H,18,19)
• InChIKey: VMYGSJDNNLWONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(furan-2-yl)ethyl]methylamine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][1-(furan-2-yl)ethyl]methylamine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(2-furyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0440004
• LogD (pH = 7.4): 3.3823183
• Log P: 3.502205
• 摩尔折射率: 84.3429 cm^3
• 极化性: 33.548 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.074081

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.33
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4