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

• ChemBase编号: 751237
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(noc1C)CN(CCC(c1ccccc1)C)C
• Canonical SMILES: CN(Cc1noc(n1)C)CCC(c1ccccc1)C
• InChI: InChI=1S/C15H21N3O/c1-12(14-7-5-4-6-8-14)9-10-18(3)11-15-16-13(2)19-17-15/h4-8,12H,9-11H2,1-3H3
• InChIKey: HHPLBYZIEJYAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](3-phenylbutyl)amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](3-phenylbutyl)amine
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylbutan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9923718
• LogD (pH = 7.4): 3.0672443
• Log P: 3.1323137
• 摩尔折射率: 77.6854 cm^3
• 极化性: 29.289188 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.19
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6