3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 695832
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCC(=C)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCC(=C)C)OC
• InChI: InChI=1S/C18H23N3O4/c1-12(2)11-19-16(22)7-8-17-20-21-18(25-17)10-13-9-14(23-3)5-6-15(13)24-4/h5-6,9H,1,7-8,10-11H2,2-4H3,(H,19,22)
• InChIKey: YODVQGPUZXBTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-(2-methyl-2-propen-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.545191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9360195
• LogD (pH = 7.4): 0.93601954
• Log P: 0.9360196
• 摩尔折射率: 94.5702 cm^3
• 极化性: 35.715515 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.82
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7