N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 862400
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)NC2(CC2)Cc2c(C)cccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)10-16-11-17(23-21-16)18(22)20-19(8-9-19)12-15-7-5-4-6-14(15)3/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,22)
• InChIKey: QGFHGSGNYRKGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[1-(2-methylbenzyl)cyclopropyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.720871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8114905
• LogD (pH = 7.4): 3.8114731
• Log P: 3.8114915
• 摩尔折射率: 91.2302 cm^3
• 极化性: 34.43282 Å^3
• 极化表面积: 55.13 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: 1
• Log P: 3.3
• LOG S: -4.3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6