2-(3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)acetamide

• ChemBase编号: 544058
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(noc1CN(Cc1cc(OCC(=O)N)ccc1)C)c1ncccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H19N5O3/c1-23(10-13-5-4-6-14(9-13)25-12-16(19)24)11-17-21-18(22-26-17)15-7-2-3-8-20-15/h2-9H,10-12H2,1H3,(H2,19,24)
• InChIKey: PHIVEQLLOVUYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)acetamide
• 别名: 2-{3-[(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenoxy}acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.35653508
• LogD (pH = 7.4): 1.5681528
• Log P: 1.6627122
• 摩尔折射率: 106.4086 cm^3
• 极化性: 37.04985 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.362637
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7