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

• ChemBase编号: 592616
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C14H18N2O4/c1-9-5-6-11(19-9)7-16(3)14(17)13-12(8-18-4)10(2)20-15-13/h5-6H,7-8H2,1-4H3
• InChIKey: KFLRVHHYLNGXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-N,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-N,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-N,5-dimethyl-N-[(5-methyl-2-furyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.081253
• LogD (pH = 7.4): 1.081253
• Log P: 1.081253
• 摩尔折射率: 74.8698 cm^3
• 极化性: 27.28319 Å^3
• 极化表面积: 68.71 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: -0.11
• LOG S: -2.45
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5