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

• ChemBase编号: 787395
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3O4/c1-12-15(11-23-3)17(20-24-12)18(22)21(2)10-14-9-16(19-25-14)13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3
• InChIKey: SJGJCAILVLSSGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.139067
• LogD (pH = 7.4): 2.1390674
• Log P: 2.1390674
• 摩尔折射率: 93.4129 cm^3
• 极化性: 35.512665 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.78
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6