N-cyclopropyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]butanamide

• ChemBase编号: 647118
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1c(OC)cccc1)C1CC1)c1occc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCCc1onc(n1)c1ccco1)C1CC1
• InChI: InChI=1S/C21H23N3O4/c1-26-17-7-3-2-6-15(17)14-24(16-11-12-16)20(25)10-4-9-19-22-21(23-28-19)18-8-5-13-27-18/h2-3,5-8,13,16H,4,9-12,14H2,1H3
• InChIKey: MQDSTYICFPJRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]butanamide
• IUPAC传统名: N-cyclopropyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]butanamide
• 别名: N-cyclopropyl-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxybenzyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2728522
• LogD (pH = 7.4): 3.2728524
• Log P: 3.2728524
• 摩尔折射率: 114.3137 cm^3
• 极化性: 39.937828 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 9