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

• ChemBase编号: 738884
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1c(onc1C)c1cnc(N(Cc2oc(nn2)c2ccccc2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C18H16N6O2/c1-12-20-17(26-23-12)14-8-9-15(19-10-14)24(2)11-16-21-22-18(25-16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: OAVFROUWBIIERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7379985
• LogD (pH = 7.4): 2.8129725
• Log P: 2.8140216
• 摩尔折射率: 118.9521 cm^3
• 极化性: 36.39169 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -4.39
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5