N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 606176
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(C(=O)N(Cc2cc(OCC)ccc2)CC=C)nocc1
• Canonical SMILES: C=CCN(C(=O)c1nocc1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C16H18N2O3/c1-3-9-18(16(19)15-8-10-21-17-15)12-13-6-5-7-14(11-13)20-4-2/h3,5-8,10-11H,1,4,9,12H2,2H3
• InChIKey: WHXVIZYACHRBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-allyl-N-(3-ethoxybenzyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6764936
• LogD (pH = 7.4): 2.6764936
• Log P: 2.6764936
• 摩尔折射率: 80.9869 cm^3
• 极化性: 30.236849 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.44
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7