3-(diphenylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 326993
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H20N4O2/c1-26(15-20-23-12-13-24-20)22(27)19-14-18(25-28-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21H,15H2,1H3,(H,23,24)
• InChIKey: ADVJCZHFVWTWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2472184
• LogD (pH = 7.4): 2.8527482
• Log P: 2.8774545
• 摩尔折射率: 107.1266 cm^3
• 极化性: 40.183697 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6