3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase编号: 520929
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCCOC(C)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCCCOC(C)C)OC
• InChI: InChI=1S/C20H29N3O5/c1-14(2)27-11-5-10-21-18(24)8-9-19-22-23-20(28-19)13-15-12-16(25-3)6-7-17(15)26-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,24)
• InChIKey: NOFGFXIDIVWYHR-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-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(3-isopropoxypropyl)propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-(3-isopropoxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.855429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7477756
• LogD (pH = 7.4): 0.7477757
• Log P: 0.7477757
• 摩尔折射率: 106.2018 cm^3
• 极化性: 40.351868 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.26
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 9