methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(2-phenylphenyl)methyl]amine

• ChemBase编号: 421709
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(noc1C)CN(Cc1c(c2ccccc2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C18H19N3O/c1-14-19-18(20-22-14)13-21(2)12-16-10-6-7-11-17(16)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
• InChIKey: LAHZXSQKYNWQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(2-phenylphenyl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(2-phenylphenyl)methyl]amine
• 别名: (biphenyl-2-ylmethyl)methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9736
• LogD (pH = 7.4): 3.757666
• Log P: 3.7867985
• 摩尔折射率: 88.917 cm^3
• 极化性: 34.828793 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.85
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5