5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 404485
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)Cc1nncn1C
• InChI: InChI=1S/C18H19N5O4/c1-12(24)13-5-4-6-14(7-13)26-10-15-8-16(21-27-15)18(25)22(2)9-17-20-19-11-23(17)3/h4-8,11H,9-10H2,1-3H3
• InChIKey: VAQHGXHWAHTOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.008353427
• LogD (pH = 7.4): 0.008476838
• Log P: 0.008478412
• 摩尔折射率: 99.3632 cm^3
• 极化性: 36.071888 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.25
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 7