ethyl 3-{[5-(3-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}heptanoate

• ChemBase编号: 344545
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NC(CC(=O)OCC)CCCC
• Canonical SMILES: CCCCC(NC(=O)c1noc(c1)COc1cccc(c1)OC)CC(=O)OCC
• InChI: InChI=1S/C21H28N2O6/c1-4-6-8-15(11-20(24)27-5-2)22-21(25)19-13-18(29-23-19)14-28-17-10-7-9-16(12-17)26-3/h7,9-10,12-13,15H,4-6,8,11,14H2,1-3H3,(H,22,25)
• InChIKey: BBVFVEWLYPDVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[5-(3-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}heptanoate
• IUPAC传统名: ethyl 3-{[5-(3-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}heptanoate
• 别名: ethyl 3-[({5-[(3-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]heptanoate

理论计算性质

JChem

• Acid pKa: 12.295604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1730223
• LogD (pH = 7.4): 3.1730175
• Log P: 3.1730225
• 摩尔折射率: 106.9661 cm^3
• 极化性: 41.186127 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.26
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 8