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

• ChemBase编号: 414410
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(CCc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-24(16-19-11-7-4-8-12-19)17-20-15-21(23-27-20)22(26)25(2)14-13-18-9-5-3-6-10-18/h3-12,15H,13-14,16-17H2,1-2H3
• InChIKey: CGKQULUNIFIVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(2-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): 2.0569816
• LogD (pH = 7.4): 3.4582565
• Log P: 3.6206393
• 摩尔折射率: 108.4002 cm^3
• 极化性: 40.914337 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8