1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine

• ChemBase编号: 510565
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c12c(noc2CCN(C1)C(=O)C1(N)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1(N)CCC1
• InChI: InChI=1S/C17H18FN3O2/c18-12-4-1-3-11(9-12)15-13-10-21(8-5-14(13)23-20-15)16(22)17(19)6-2-7-17/h1,3-4,9H,2,5-8,10,19H2
• InChIKey: OCGNVXSQPAFRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• IUPAC传统名: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• 别名: (1-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}cyclobutyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.091529
• LogD (pH = 7.4): 0.4935796
• Log P: 1.6271986
• 摩尔折射率: 83.8037 cm^3
• 极化性: 32.93045 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.2
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2