[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 431995
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4O/c1-3-15-9-10-17(20-12-15)13-23(2)14-19-21-18(22-24-19)11-16-7-5-4-6-8-16/h4-10,12H,3,11,13-14H2,1-2H3
• InChIKey: XKFLPUFEGBVOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5769246
• LogD (pH = 7.4): 3.7780802
• Log P: 3.7813509
• 摩尔折射率: 95.4658 cm^3
• 极化性: 36.13844 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.46
• LOG S: -2.98
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6