[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine

• ChemBase编号: 497954
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C1(C(C1)(C)C)(CN(Cc1nc(no1)Cc1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(CC1(CC1(C)C)c1ccccc1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-22(2)16-23(22,19-12-8-5-9-13-19)17-26(3)15-21-24-20(25-27-21)14-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3
• InChIKey: WXJSDDFJVMJVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine
• 别名: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3537092
• LogD (pH = 7.4): 4.9369245
• Log P: 5.2239947
• 摩尔折射率: 109.3489 cm^3
• 极化性: 41.85069 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.34
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7