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

• ChemBase编号: 844746
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(oc(n1)CNC(COc1ccccc1)C)c1ccccc1
• Canonical SMILES: CC(NCc1nnc(o1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-14(13-22-16-10-6-3-7-11-16)19-12-17-20-21-18(23-17)15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3
• InChIKey: ABCZSQALJJNXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-phenoxypropan-2-yl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: (1-phenoxypropan-2-yl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (1-methyl-2-phenoxyethyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9935596
• LogD (pH = 7.4): 2.4666152
• Log P: 2.6715958
• 摩尔折射率: 99.6312 cm^3
• 极化性: 34.884502 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.31
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7