5-(3-methoxyphenoxymethyl)-N-(quinolin-6-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 368474
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H19N3O4/c1-27-17-5-2-6-18(11-17)28-14-19-12-21(25-29-19)22(26)24-13-15-7-8-20-16(10-15)4-3-9-23-20/h2-12H,13-14H2,1H3,(H,24,26)
• InChIKey: AGBYOUGFUZXMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(quinolin-6-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(quinolin-6-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(6-quinolinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.152471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9728754
• LogD (pH = 7.4): 3.0087316
• Log P: 3.0092175
• 摩尔折射率: 107.0535 cm^3
• 极化性: 41.822174 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.24
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6