3-(diphenylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 314978
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C22H20N4O3/c1-15-19(25-29-23-15)14-26(2)22(27)20-13-18(24-28-20)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,21H,14H2,1-2H3
• InChIKey: IQUBHOXROKZCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7244453
• LogD (pH = 7.4): 2.7244453
• Log P: 2.7244453
• 摩尔折射率: 109.2847 cm^3
• 极化性: 40.264904 Å^3
• 极化表面积: 85.26 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: 0
• Log P: 2.81
• LOG S: -4.49
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6