ethyl 2-{1-[5-(3-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 413268
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H26N2O6/c1-3-28-21(26)12-17-8-4-5-10-24(17)22(27)20-13-19(30-23-20)14-29-18-9-6-7-16(11-18)15(2)25/h6-7,9,11,13,17H,3-5,8,10,12,14H2,1-2H3
• InChIKey: QPIWAFWXYACFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(3-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[5-(3-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl [1-({5-[(3-acetylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]acetate

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1939156
• LogD (pH = 7.4): 2.1939156
• Log P: 2.1939156
• 摩尔折射率: 109.4698 cm^3
• 极化性: 41.686577 Å^3
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.07
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 7