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

• ChemBase编号: 422738
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c12c(noc2CCN(C(=O)C2N(CC)CCCC2)C1)c1ccc(cc1)Cl
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-2-23-11-4-3-5-17(23)20(25)24-12-10-18-16(13-24)19(22-26-18)14-6-8-15(21)9-7-14/h6-9,17H,2-5,10-13H2,1H3
• InChIKey: VWKKZYZJRJDXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-ethylpiperidine
• IUPAC传统名: 2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-ethylpiperidine
• 别名: 3-(4-chlorophenyl)-5-[(1-ethylpiperidin-2-yl)carbonyl]-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): 0.7725938
• LogD (pH = 7.4): 2.5295
• Log P: 3.1850197
• 摩尔折射率: 103.2453 cm^3
• 极化性: 40.655056 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3