N-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 350754
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-14-23-18-5-3-4-6-20(18)25(14)13-17-11-19(24-28-17)21(26)22-12-15-7-9-16(27-2)10-8-15/h3-11H,12-13H2,1-2H3,(H,22,26)
• InChIKey: RJGJATGTSCKHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3248205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9929416
• LogD (pH = 7.4): 2.6209753
• Log P: 2.642233
• 摩尔折射率: 104.9169 cm^3
• 极化性: 40.53406 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.11
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5