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

• ChemBase编号: 660937
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(cc(o1)CN(Cc1cc(OCC(=O)N)ccc1)C)c1cnccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H20N4O3/c1-23(11-14-4-2-6-16(8-14)25-13-19(20)24)12-17-9-18(22-26-17)15-5-3-7-21-10-15/h2-10H,11-13H2,1H3,(H2,20,24)
• InChIKey: REYWHTFONAEXJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93970567
• LogD (pH = 7.4): 0.7796609
• Log P: 1.252435
• 摩尔折射率: 97.5101 cm^3
• 极化性: 38.573917 Å^3
• 极化表面积: 94.48 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: 1
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8