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

• ChemBase编号: 354170
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C23H22N4O2/c1-26-14-13-24-21(26)16-27(2)23(28)20-15-19(25-29-20)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,22H,16H2,1-2H3
• InChIKey: UWFYVSRMIHJROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.552421
• LogD (pH = 7.4): 3.0834608
• Log P: 3.1011307
• 摩尔折射率: 112.0233 cm^3
• 极化性: 41.94387 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: 2.41
• LOG S: -5.02
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6