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

• ChemBase编号: 828395
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)Cc1nocc1
• InChI: InChI=1S/C21H21N5O2/c1-26(15-18-12-13-27-24-18)20-11-10-17(14-22-20)21-23-19(25-28-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-14H,5,8-9,15H2,1H3
• InChIKey: LTZKXFFUSPHUIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8672824
• LogD (pH = 7.4): 4.9456444
• Log P: 4.946746
• 摩尔折射率: 118.4416 cm^3
• 极化性: 40.179337 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.6
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8