ethyl 2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-2-yl}acetate

• ChemBase编号: 403014
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(CC(=O)N2C(CC(=O)OCC)CCCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H24N2O4/c1-4-21-16(20)9-13-7-5-6-8-18(13)15(19)10-14-11(2)17-22-12(14)3/h13H,4-10H2,1-3H3
• InChIKey: NMIABSYECONTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0746641
• LogD (pH = 7.4): 1.0747112
• Log P: 1.0747118
• 摩尔折射率: 82.2783 cm^3
• 极化性: 31.397463 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.82
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6