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

• ChemBase编号: 603359
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(C(=O)N(CC(=O)c2ccc(cc2)O)C)ON=C(C1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C16H20N2O4/c1-10(2)13-8-15(22-17-13)16(21)18(3)9-14(20)11-4-6-12(19)7-5-11/h4-7,10,15,19H,8-9H2,1-3H3
• InChIKey: VHJASBGEAVWYOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7292695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9278126
• LogD (pH = 7.4): 1.7690055
• Log P: 1.9345903
• 摩尔折射率: 81.1686 cm^3
• 极化性: 31.331547 Å^3
• 极化表面积: 79.2 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: 1
• Log P: 2.16
• LOG S: -2.68
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5