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

• ChemBase编号: 672569
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(nnc(o1)C)CN(CCC(c1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(o1)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C14H21N3O2/c1-10(13-6-5-11(2)18-13)7-8-17(4)9-14-16-15-12(3)19-14/h5-6,10H,7-9H2,1-4H3
• InChIKey: GALBFGYXEAYGLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7123173
• LogD (pH = 7.4): 0.79448426
• Log P: 1.0188898
• 摩尔折射率: 75.4288 cm^3
• 极化性: 27.934864 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.15
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6