5-{[benzyl(methyl)amino]methyl}-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 596321
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1nc(on1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1noc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-13-20-17(22-25-13)8-9-19-18(24)16-10-15(26-21-16)12-23(2)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: BKCWFPGFKCRDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2197943
• LogD (pH = 7.4): 1.6229831
• Log P: 1.7856727
• 摩尔折射率: 98.0154 cm^3
• 极化性: 35.99359 Å^3
• 极化表面积: 97.29 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: 7
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.28
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 8