N-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 316417
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(C(=O)N(Cc2occc2)CC#C)cc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: C#CCN(C(=O)c1onc(c1)Cc1cccc(c1)OC)Cc1ccco1
• InChI: InChI=1S/C20H18N2O4/c1-3-9-22(14-18-8-5-10-25-18)20(23)19-13-16(21-26-19)11-15-6-4-7-17(12-15)24-2/h1,4-8,10,12-13H,9,11,14H2,2H3
• InChIKey: HEWWVULQOQGNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide
• 别名: N-(2-furylmethyl)-3-(3-methoxybenzyl)-N-2-propyn-1-yl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.376626
• LogD (pH = 7.4): 2.3766263
• Log P: 2.3766263
• 摩尔折射率: 96.6096 cm^3
• 极化性: 35.7811 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.94
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 7