ethyl 2-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 654830
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H21ClN2O4/c1-2-21-15(20)9-11-5-3-4-8-18(11)14(19)7-6-12-10-13(16)17-22-12/h10-11H,2-9H2,1H3
• InChIKey: QDAWYSXONYLVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7766643
• LogD (pH = 7.4): 1.7766645
• Log P: 1.7766645
• 摩尔折射率: 83.0357 cm^3
• 极化性: 31.736498 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.13
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7