[(dimethyl-1,2-oxazol-4-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine

• ChemBase编号: 570380
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(onc1C)C)CN(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-14(12(2)23-20-11)10-21(3)8-7-17-18-15-6-5-13(22-4)9-16(15)19-17/h5-6,9H,7-8,10H2,1-4H3,(H,18,19)
• InChIKey: LQNZZTDQQRFJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(5-methoxy-1H-benzimidazol-2-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.764793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1841352
• LogD (pH = 7.4): 1.0379826
• Log P: 1.7733587
• 摩尔折射率: 89.7966 cm^3
• 极化性: 35.06889 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.92
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6