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

• ChemBase编号: 860918
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-14-18(13-23(3)11-10-19(24)21-2)22-20(25-14)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12H,10-11,13H2,1-3H3,(H,21,24)
• InChIKey: QAYFYMUGCDLGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propanamide
• IUPAC传统名: N-methyl-3-[methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.501107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16443922
• LogD (pH = 7.4): 1.8500592
• Log P: 2.2835436
• 摩尔折射率: 108.9923 cm^3
• 极化性: 39.66979 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.18
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6