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

• ChemBase编号: 581782
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H15N3O3/c1-11-15(21-10-17-11)16(20)19(2)9-13-8-14(18-22-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
• InChIKey: SPZVKVPZUAZWGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3065957
• LogD (pH = 7.4): 1.3065963
• Log P: 1.3065963
• 摩尔折射率: 80.8045 cm^3
• 极化性: 31.128586 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.17
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4