N-[2-(2-methoxyphenyl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 535427
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H21N3O4/c1-28-22-7-3-2-5-16(22)10-12-25-23(27)21-14-19(30-26-21)15-29-18-8-9-20-17(13-18)6-4-11-24-20/h2-9,11,13-14H,10,12,15H2,1H3,(H,25,27)
• InChIKey: KFSSRZFOOXEMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2455008
• LogD (pH = 7.4): 3.2971678
• Log P: 3.2978785
• 摩尔折射率: 111.8085 cm^3
• 极化性: 43.66408 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.9
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7