[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 354352
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc2c(n1CC)cccc2)CN(Cc1onc(c1)C)C
• Canonical SMILES: CCn1c(CN(Cc2onc(c2)C)C)nc2c1cccc2
• InChI: InChI=1S/C16H20N4O/c1-4-20-15-8-6-5-7-14(15)17-16(20)11-19(3)10-13-9-12(2)18-21-13/h5-9H,4,10-11H2,1-3H3
• InChIKey: VCTJILKCCNDJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(1-ethyl-1,3-benzodiazol-2-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-benzimidazol-2-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2478166
• LogD (pH = 7.4): 1.9708332
• Log P: 1.994941
• 摩尔折射率: 83.0071 cm^3
• 极化性: 32.639614 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.75
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5