2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 823314
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(CC(=O)N(Cc2cc(no2)c2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-12-16(13(2)23-19-12)10-18(22)21(3)11-15-9-17(20-24-15)14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3
• InChIKey: HTHJOPDWIZJCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9889281
• LogD (pH = 7.4): 1.9889753
• Log P: 1.9889759
• 摩尔折射率: 90.8607 cm^3
• 极化性: 34.933247 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.44
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5