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

• ChemBase编号: 473677
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H21N3O2/c1-13-17(11-22(3)12-18(23)20-2)21-19(24-13)16-9-8-14-6-4-5-7-15(14)10-16/h4-10H,11-12H2,1-3H3,(H,20,23)
• InChIKey: XLEUOEWNQLYNBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.377214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4613032
• LogD (pH = 7.4): 2.0312192
• Log P: 2.046531
• 摩尔折射率: 104.2929 cm^3
• 极化性: 37.823765 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.11
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5