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

• ChemBase编号: 495428
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H30N4O4/c1-4-25-11-5-6-16(25)14-22-19(26)9-10-20-23-24-21(29-20)13-15-12-17(27-2)7-8-18(15)28-3/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: YYQSITHMTYYHAX-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-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.882072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.311198
• LogD (pH = 7.4): -0.65127337
• Log P: 0.8024255
• 摩尔折射率: 111.1044 cm^3
• 极化性: 42.276226 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.04
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7