(2S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 656368
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1C)CN1[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1onc(n1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H21N5O3/c1-14-22-19(28-24-14)13-25-11-5-8-17(25)20(26)23-16-7-2-3-9-18(16)27-15-6-4-10-21-12-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,23,26)/t17-/m0/s1
• InChIKey: KAKDGLDZTRKVAK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.798178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8753047
• LogD (pH = 7.4): 2.1845648
• Log P: 2.1898491
• 摩尔折射率: 104.9003 cm^3
• 极化性: 39.290237 Å^3
• 极化表面积: 93.38 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: 7
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6