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

• ChemBase编号: 459988
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N(Cc2n(ccn2)Cc2ccccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1nccn1Cc1ccccc1)C)C
• InChI: InChI=1S/C20H24N4O2/c1-15(2)11-17-12-18(26-22-17)20(25)23(3)14-19-21-9-10-24(19)13-16-7-5-4-6-8-16/h4-10,12,15H,11,13-14H2,1-3H3
• InChIKey: UURBSLXMGPWKDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.23484
• LogD (pH = 7.4): 2.7314093
• Log P: 2.7465973
• 摩尔折射率: 101.021 cm^3
• 极化性: 37.88769 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.13
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7