3-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase编号: 588719
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1c(onc1c1ccncc1)C1N(CCC(=O)Nc2c(cc(cc2C)C)C)CCC1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CCN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C23H27N5O2/c1-15-13-16(2)21(17(3)14-15)25-20(29)8-12-28-11-4-5-19(28)23-26-22(27-30-23)18-6-9-24-10-7-18/h6-7,9-10,13-14,19H,4-5,8,11-12H2,1-3H3,(H,25,29)
• InChIKey: ZUBMJUMOUGIJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC传统名: 3-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(2,4,6-trimethylphenyl)propanamide
• 别名: N-mesityl-3-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.865439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9371017
• LogD (pH = 7.4): 3.686231
• Log P: 4.267898
• 摩尔折射率: 129.2692 cm^3
• 极化性: 44.592144 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.82
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6