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

• ChemBase编号: 632602
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c12c(noc2CCN(C1)C(=O)C1CC(OCC1)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H23FN2O3/c1-20(2)11-14(7-9-25-20)19(24)23-8-6-17-16(12-23)18(22-26-17)13-4-3-5-15(21)10-13/h3-5,10,14H,6-9,11-12H2,1-2H3
• InChIKey: HCXXHPIZQICWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethyloxane-4-carbonyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2,2-dimethyloxane-4-carbonyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5312045
• LogD (pH = 7.4): 2.5312057
• Log P: 2.5312057
• 摩尔折射率: 96.3997 cm^3
• 极化性: 37.624287 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.33
• LOG S: -4.02
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2