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

• ChemBase编号: 349794
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C1(C(=O)NC(COC)C)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COCC(NC(=O)C1ON=C(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C16H22N2O4/c1-11(10-20-2)17-16(19)15-9-13(18-22-15)7-12-5-4-6-14(8-12)21-3/h4-6,8,11,15H,7,9-10H2,1-3H3,(H,17,19)
• InChIKey: VTATWXNVKGYRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-methoxybenzyl)-N-(2-methoxy-1-methylethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.396909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5790603
• LogD (pH = 7.4): 1.5849274
• Log P: 1.5850031
• 摩尔折射率: 81.8353 cm^3
• 极化性: 32.033802 Å^3
• 极化表面积: 69.15 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: 1
• Log P: 2.39
• LOG S: -2.25
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5