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

• ChemBase编号: 382823
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)Cc1ccccc1)Cc1nocc1
• InChI: InChI=1S/C19H17N5O2/c1-24(13-16-9-10-25-22-16)18-8-7-15(12-20-18)19-21-17(23-26-19)11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3
• InChIKey: WXHQFZQMOUSGST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.02685
• LogD (pH = 7.4): 4.105167
• Log P: 4.1062675
• 摩尔折射率: 109.2396 cm^3
• 极化性: 36.573025 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.59
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6