N-[(3-methoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 860990
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1C)c1cc(C(=O)N(Cc2cc(OC)ccc2)CC=C)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)c1noc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H21N3O3/c1-4-11-24(14-16-7-5-10-19(12-16)26-3)21(25)18-9-6-8-17(13-18)20-22-15(2)27-23-20/h4-10,12-13H,1,11,14H2,2-3H3
• InChIKey: LMWRFQDZUNNQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-(3-methoxybenzyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8664298
• LogD (pH = 7.4): 3.86643
• Log P: 3.86643
• 摩尔折射率: 115.6362 cm^3
• 极化性: 39.54046 Å^3
• 极化表面积: 68.46 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: 3.28
• LOG S: -4.65
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7