(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 535193
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(C(=O)Nc2cc3c(cc2)CCC3)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccncc1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H21N5O2/c27-21(23-17-7-6-14-3-1-4-16(14)13-17)26-12-2-5-18(26)20-24-19(25-28-20)15-8-10-22-11-9-15/h6-11,13,18H,1-5,12H2,(H,23,27)/t18-/m0/s1
• InChIKey: LELRQTFPTIFMDX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.661376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8368864
• LogD (pH = 7.4): 3.837427
• Log P: 3.837434
• 摩尔折射率: 117.3685 cm^3
• 极化性: 39.869213 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.36
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3