5-(2,5-dimethylphenoxymethyl)-N-methyl-N-(quinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 575940
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1ccc2c(n1)cccc2)C)C
• InChI: InChI=1S/C24H23N3O3/c1-16-8-9-17(2)23(12-16)29-15-20-13-22(26-30-20)24(28)27(3)14-19-11-10-18-6-4-5-7-21(18)25-19/h4-13H,14-15H2,1-3H3
• InChIKey: CKGJPKGHCSQVCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4943075
• LogD (pH = 7.4): 4.4988217
• Log P: 4.4988794
• 摩尔折射率: 115.0472 cm^3
• 极化性: 44.680443 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6