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

• ChemBase编号: 324396
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCc2noc(c2)C)cc1
• Canonical SMILES: Cc1onc(c1)CNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-9-16(23-25-13)12-21-17-8-7-15(11-20-17)19-22-18(24-26-19)10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,20,21)
• InChIKey: GVMZCJZDNWTYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.507175
• LogD (pH = 7.4): 3.6154206
• Log P: 3.6170008
• 摩尔折射率: 110.1545 cm^3
• 极化性: 36.49696 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.193474

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.47
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6