[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 616471
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(C(C1)(C)C)(CN(Cc1nc(no1)COc1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(CC1(CC1(C)C)c1ccccc1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-22(2)16-23(22,18-10-6-4-7-11-18)17-26(3)14-21-24-20(25-28-21)15-27-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
• InChIKey: KFBKEIKEWPQKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2,2-dimethyl-1-phenylcyclopropyl)-N-methyl-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.085656
• LogD (pH = 7.4): 4.643071
• Log P: 4.906017
• 摩尔折射率: 110.5891 cm^3
• 极化性: 42.59293 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.92
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8