[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine

• ChemBase编号: 849572
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1nc2c(n1C(C)C)cccc2)Cc1c(C)onc1C
• InChI: InChI=1S/C18H24N4O/c1-12(2)22-17-9-7-6-8-16(17)19-18(22)11-21(5)10-15-13(3)20-23-14(15)4/h6-9,12H,10-11H2,1-5H3
• InChIKey: YIXKXCZDQZHXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][(1-isopropyl-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7958802
• LogD (pH = 7.4): 2.654858
• Log P: 2.6910763
• 摩尔折射率: 92.6981 cm^3
• 极化性: 36.249344 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: 3.72
• LOG S: -3.65
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5