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

• ChemBase编号: 654369
• 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)CCc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-2-15-20-19(27-22-15)14-9-6-12-24(14)17(25)11-10-16-21-18(23-26-16)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m0/s1
• InChIKey: WQRWGCVBTOJOFI-AWEZNQCLSA-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-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 3-ethyl-5-{(2S)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2598414
• LogD (pH = 7.4): 3.2598417
• Log P: 3.2598417
• 摩尔折射率: 110.1281 cm^3
• 极化性: 37.432648 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.75
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6