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

• ChemBase编号: 624975
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1c(c(ccc1)C)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)Cc1cccc(c1C)C
• InChI: InChI=1S/C24H23N3O3/c1-16-7-4-9-19(17(16)2)13-27(3)24(28)20-14-30-22(26-20)15-29-21-11-5-8-18-10-6-12-25-23(18)21/h4-12,14H,13,15H2,1-3H3
• InChIKey: WYJLFZFSKPBMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.146994
• LogD (pH = 7.4): 4.1479073
• Log P: 4.1479187
• 摩尔折射率: 114.2863 cm^3
• 极化性: 44.679646 Å^3

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.87