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

• ChemBase编号: 605121
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nnc(o1)C)CCc1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-13-20-21-17(25-13)11-19-18(24)16-10-15(26-22-16)12-23(2)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: OTEAMBSGAIELFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.846232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6735654
• LogD (pH = 7.4): 0.050161652
• Log P: 0.57463413
• 摩尔折射率: 98.1968 cm^3
• 极化性: 35.921215 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: 0.28
• LOG S: -3.34
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 8