5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(1S)-1-phenylethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 690033
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N([C@H](c2ccccc2)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N([C@H](c1ccccc1)C)C)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-17(19-12-8-5-9-13-19)25(3)22(26)21-14-20(27-23-21)16-24(2)15-18-10-6-4-7-11-18/h4-14,17H,15-16H2,1-3H3/t17-/m0/s1
• InChIKey: LMVXTSDQIOCWKL-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1850965
• LogD (pH = 7.4): 3.5862355
• Log P: 3.748553
• 摩尔折射率: 108.064 cm^3
• 极化性: 40.9118 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.6
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7