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

• ChemBase编号: 437096
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C1(C(=O)N(Cc2oc(cc2)C)C)ON=C(C1)C(C)C
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C14H20N2O3/c1-9(2)12-7-13(19-15-12)14(17)16(4)8-11-6-5-10(3)18-11/h5-6,9,13H,7-8H2,1-4H3
• InChIKey: URMQUOGHOREQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-[(5-methyl-2-furyl)methyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.355247
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9860485
• LogD (pH = 7.4): 1.9901617
• Log P: 1.9902143
• 摩尔折射率: 71.4392 cm^3
• 极化性: 27.45727 Å^3
• 极化表面积: 55.04 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.02
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4