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

• ChemBase编号: 384806
• 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)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H21N3O4/c1-28-18-6-2-4-16(12-18)9-11-25-23(27)22-14-20(30-26-22)15-29-19-7-8-21-17(13-19)5-3-10-24-21/h2-8,10,12-14H,9,11,15H2,1H3,(H,25,27)
• InChIKey: OGDGDCATJXJLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176543
• 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: 43.66395 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: -5.75
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7