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

• ChemBase编号: 557180
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C21H20N4O2/c1-15-7-9-16(10-8-15)12-24(2)21(26)19-11-17(27-23-19)13-25-14-22-18-5-3-4-6-20(18)25/h3-11,14H,12-13H2,1-2H3
• InChIKey: SPFASCWVEINMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1313746
• LogD (pH = 7.4): 3.4083076
• Log P: 3.4139369
• 摩尔折射率: 103.9509 cm^3
• 极化性: 39.862133 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.4
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5