3-benzyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 394212
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1cc(no1)Cc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(CC1(CC1(C)C)c1ccccc1)C)c1onc(c1)Cc1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-23(2)16-24(23,19-12-8-5-9-13-19)17-26(3)22(27)21-15-20(25-28-21)14-18-10-6-4-7-11-18/h4-13,15H,14,16-17H2,1-3H3
• InChIKey: QYQSZNGBUWGDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.400943
• LogD (pH = 7.4): 4.4009433
• Log P: 4.4009433
• 摩尔折射率: 111.0215 cm^3
• 极化性: 42.265846 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.42
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6