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

• ChemBase编号: 615174
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)c(noc1C)c1ccccc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C18H19N3O3/c1-4-14-10-15(24-19-14)11-21(3)18(22)16-12(2)23-20-17(16)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3
• InChIKey: OUQHARBSBRCGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N,5-dimethyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.709342
• LogD (pH = 7.4): 2.7093463
• Log P: 2.7093463
• 摩尔折射率: 91.4362 cm^3
• 极化性: 34.728455 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: 0.69
• LOG S: -2.16
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5