N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 529123
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(C)cccc1C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-14-7-6-8-15(2)21(14)28-13-16-11-19(25-29-16)22(27)26(3)12-20-23-17-9-4-5-10-18(17)24-20/h4-11H,12-13H2,1-3H3,(H,23,24)
• InChIKey: YMMCWBBETZGDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-5-[(2,6-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.469096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4947493
• LogD (pH = 7.4): 3.6173117
• Log P: 3.6191776
• 摩尔折射率: 109.8856 cm^3
• 极化性: 42.381317 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: 3.4
• LOG S: -5.63
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6