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

• ChemBase编号: 776592
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C21H30N4O3/c1-3-25-14-6-8-17(25)15-22-19(26)11-13-21-24-23-20(28-21)12-10-16-7-4-5-9-18(16)27-2/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H,22,26)
• InChIKey: CHJTVIMPCCASGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7089585
• LogD (pH = 7.4): -0.049033534
• Log P: 1.4046655
• 摩尔折射率: 109.2422 cm^3
• 极化性: 41.508575 Å^3
• 极化表面积: 80.49 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: 1.0
• LOG S: -3.6
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8