N-[2-(3-methoxyphenyl)ethyl]-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 448966
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1nc(oc1COc1ccccc1)CCC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-26-18-9-5-6-16(14-18)12-13-22-19(25)10-11-20-23-24-21(28-20)15-27-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,22,25)
• InChIKey: QVIDXJCZVGGZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.753407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8147779
• LogD (pH = 7.4): 1.8147779
• Log P: 1.8147779
• 摩尔折射率: 105.2701 cm^3
• 极化性: 40.085567 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.41
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9