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

• ChemBase编号: 571902
• 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)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC)C(C)C
• InChI: InChI=1S/C20H29N3O5/c1-14(2)23(10-11-25-3)20(24)9-8-18-21-22-19(28-18)13-15-12-16(26-4)6-7-17(15)27-5/h6-7,12,14H,8-11,13H2,1-5H3
• InChIKey: YKAFOWBLGCKGRO-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-methoxyethyl)-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-isopropyl-N-(2-methoxyethyl)propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-isopropyl-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.91149193
• LogD (pH = 7.4): 0.91149205
• Log P: 0.91149205
• 摩尔折射率: 106.2331 cm^3
• 极化性: 40.351868 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.87
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7