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

• ChemBase编号: 816830
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C20H22N2O4/c1-13-5-6-14(2)19(9-13)24-12-17-10-18(21-26-17)20(23)22(4)11-16-8-7-15(3)25-16/h5-10H,11-12H2,1-4H3
• InChIKey: MKDZJNGSUUIHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5195608
• LogD (pH = 7.4): 3.5195608
• Log P: 3.5195608
• 摩尔折射率: 99.1887 cm^3
• 极化性: 36.72318 Å^3
• 极化表面积: 68.71 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.97
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 6