[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 828630
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c2c([nH]c1CNCC1ON=C(C1)CC)c(c(cc2)C)C
• Canonical SMILES: CCC1=NOC(C1)CNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H22N4O/c1-4-12-7-13(21-20-12)8-17-9-15-18-14-6-5-10(2)11(3)16(14)19-15/h5-6,13,17H,4,7-9H2,1-3H3,(H,18,19)
• InChIKey: RIPGGGAQJIDESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.0793295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1183611
• LogD (pH = 7.4): 2.6643968
• Log P: 2.938702
• 摩尔折射率: 82.5931 cm^3
• 极化性: 33.289845 Å^3
• 极化表面积: 62.3 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: 2
• Log P: 2.65
• LOG S: -3.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5