N-(1H-1,3-benzodiazol-2-ylmethyl)-N-ethyl-2,2-dimethyloxan-4-amine

• ChemBase编号: 436357
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(nc2c([nH]1)cccc2)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H25N3O/c1-4-20(13-9-10-21-17(2,3)11-13)12-16-18-14-7-5-6-8-15(14)19-16/h5-8,13H,4,9-12H2,1-3H3,(H,18,19)
• InChIKey: VYOITGHCAHZBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-ethyl-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-ethyl-2,2-dimethyloxan-4-amine
• 别名: (1H-benzimidazol-2-ylmethyl)(2,2-dimethyltetrahydro-2H-pyran-4-yl)ethylamine

理论计算性质

JChem

• Acid pKa: 11.480611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57447845
• LogD (pH = 7.4): 1.1758934
• Log P: 2.289213
• 摩尔折射率: 85.1193 cm^3
• 极化性: 34.586006 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.0
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4