N-methyl-2-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]acetamide

• ChemBase编号: 615762
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-15-19(13-24(3)14-20(25)22-2)23-21(26-15)16-8-7-11-18(12-16)27-17-9-5-4-6-10-17/h4-12H,13-14H2,1-3H3,(H,22,25)
• InChIKey: KFQMWXDYCMBSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]acetamide
• IUPAC传统名: N-methyl-2-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.154203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9735966
• LogD (pH = 7.4): 2.542099
• Log P: 2.5573413
• 摩尔折射率: 114.0835 cm^3
• 极化性: 40.616096 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.28
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7