5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 476782
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1[nH]c2c(n1)cccc2C)C)C
• InChI: InChI=1S/C23H24N4O3/c1-14-8-9-15(2)20(10-14)29-13-17-11-19(26-30-17)23(28)27(4)12-21-24-18-7-5-6-16(3)22(18)25-21/h5-11H,12-13H2,1-4H3,(H,24,25)
• InChIKey: OZLQAHJTXBAONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.853679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7857075
• LogD (pH = 7.4): 4.12563
• Log P: 4.132599
• 摩尔折射率: 114.9268 cm^3
• 极化性: 44.14343 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 3.9
• LOG S: -6.44
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6