(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-8-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 739804
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(no1)CCOC)[C@H]1N(C(=O)Nc2c3ncccc3ccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C19H21N5O3/c1-26-12-9-16-22-18(27-23-16)15-8-4-11-24(15)19(25)21-14-7-2-5-13-6-3-10-20-17(13)14/h2-3,5-7,10,15H,4,8-9,11-12H2,1H3,(H,21,25)/t15-/m0/s1
• InChIKey: NNSCUHUAQDCIHF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-8-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-8-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-quinolin-8-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3907242
• LogD (pH = 7.4): 2.3938093
• Log P: 2.3938694
• 摩尔折射率: 100.9316 cm^3
• 极化性: 38.605 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5