N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 623529
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C23H21N3O4/c1-26(13-17-7-3-4-10-19(17)28-2)23(27)18-14-30-21(25-18)15-29-20-11-5-8-16-9-6-12-24-22(16)20/h3-12,14H,13,15H2,1-2H3
• InChIKey: VTUSZDJHDDBAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-N-methyl-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.96248
• LogD (pH = 7.4): 2.9633932
• Log P: 2.9634047
• 摩尔折射率: 110.6671 cm^3
• 极化性: 43.66416 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 2.74
• LOG S: -4.17
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6