1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 430018
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)CCc2nc3c(nc2O)cccc3)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H21N5O3/c1-2-16-22-19(27-23-16)15-8-5-11-24(15)17(25)10-9-14-18(26)21-13-7-4-3-6-12(13)20-14/h3-4,6-7,15H,2,5,8-11H2,1H3,(H,21,26)/t15-/m0/s1
• InChIKey: QQFSJELVVVPZQF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.726315
• LogD (pH = 7.4): 2.7262325
• Log P: 2.7263298
• 摩尔折射率: 97.9385 cm^3
• 极化性: 38.35278 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5