({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 793848
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: n1c(occ1CN(Cc1cc(CN(C)C)ccc1)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)18-19-17(13-22-18)12-21(5)11-16-8-6-7-15(9-16)10-20(3)4/h6-9,13-14H,10-12H2,1-5H3
• InChIKey: WYDLNYQFDFBBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: ({3-[(dimethylamino)methyl]phenyl}methyl)[(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 1-{3-[(dimethylamino)methyl]phenyl}-N-[(2-isopropyl-1,3-oxazol-4-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): -1.3628292
• LogD (pH = 7.4): 1.381909
• Log P: 2.9704626
• 摩尔折射率: 91.5853 cm^3
• 极化性: 35.455883 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.47
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7