5-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 734449
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c3c(onc3C)nc(c2)C)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H21N5O3/c1-9(2)15-20-16(25-22-15)13-6-5-7-23(13)18(24)12-8-10(3)19-17-14(12)11(4)21-26-17/h8-9,13H,5-7H2,1-4H3
• InChIKey: JDBBKSCJGHCYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• 别名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-3,6-dimethylisoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.262218
• LogD (pH = 7.4): 2.2622197
• Log P: 2.2622197
• 摩尔折射率: 95.346 cm^3
• 极化性: 35.496284 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.16
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3