[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)(3-phenylbutyl)amine

• ChemBase编号: 725269
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(cc(no1)CN(CCC(c1ccccc1)C)C)C1CC1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C18H24N2O/c1-14(15-6-4-3-5-7-15)10-11-20(2)13-17-12-18(21-19-17)16-8-9-16/h3-7,12,14,16H,8-11,13H2,1-2H3
• InChIKey: BBNYPOYWEZLIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)(3-phenylbutyl)amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)(3-phenylbutyl)amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-3-phenylbutan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5896238
• LogD (pH = 7.4): 3.2818453
• Log P: 3.7287126
• 摩尔折射率: 86.3808 cm^3
• 极化性: 33.12905 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.61
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7