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

• ChemBase编号: 836892
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-13-17(14(2)24-20-13)9-10-19(23)22(3)12-16-11-18(21-25-16)15-7-5-4-6-8-15/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: BVIDNGVRDLGXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4334903
• LogD (pH = 7.4): 2.433544
• Log P: 2.4335444
• 摩尔折射率: 95.4617 cm^3
• 极化性: 36.774464 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6