dimethyl[(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 657908
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(onc1C)c1cc(Oc2c(CN(C)C)cccc2)ncc1
• Canonical SMILES: CN(Cc1ccccc1Oc1nccc(c1)c1onc(n1)C)C
• InChI: InChI=1S/C17H18N4O2/c1-12-19-17(23-20-12)13-8-9-18-16(10-13)22-15-7-5-4-6-14(15)11-21(2)3/h4-10H,11H2,1-3H3
• InChIKey: PQMIYXYRJZDFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46199483
• LogD (pH = 7.4): 2.2532067
• Log P: 3.13706
• 摩尔折射率: 99.3402 cm^3
• 极化性: 33.961697 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.48
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5