2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 702621
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1coc(n1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C22H22N4O2/c1-3-16-8-10-17(11-9-16)12-25(2)22(27)19-14-28-21(24-19)13-26-15-23-18-6-4-5-7-20(18)26/h4-11,14-15H,3,12-13H2,1-2H3
• InChIKey: BELPNJIXRJXZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-(4-ethylbenzyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3113992
• LogD (pH = 7.4): 3.5835369
• Log P: 3.589017
• 摩尔折射率: 107.2688 cm^3
• 极化性: 41.70067 Å^3
• 极化表面积: 64.16 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: 3.1
• LOG S: -4.4
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5