4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 690667
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H17FN4O3/c1-10-8-14(15-11(2)23-27-18(15)22-10)19(26)24-7-6-21-17(25)16(24)12-4-3-5-13(20)9-12/h3-5,8-9,16H,6-7H2,1-2H3,(H,21,25)
• InChIKey: ZVGNRKUCUUELJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.898824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86951303
• LogD (pH = 7.4): 0.8695134
• Log P: 0.86951464
• 摩尔折射率: 95.087 cm^3
• 极化性: 35.821514 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 2