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

• ChemBase编号: 852464
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c([nH]c2c1cccc2C)CN(CCc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cccc2C)CCc1c(C)noc1C
• InChI: InChI=1S/C17H22N4O/c1-11-6-5-7-15-17(11)19-16(18-15)10-21(4)9-8-14-12(2)20-22-13(14)3/h5-7H,8-10H2,1-4H3,(H,18,19)
• InChIKey: DYRWHYCQKIMBMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.865187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7877737
• LogD (pH = 7.4): 2.2752702
• Log P: 2.4960997
• 摩尔折射率: 88.4302 cm^3
• 极化性: 34.330414 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.18
• LOG S: -3.17
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5