N-(dicyclopropylmethyl)-3-{[4-(propan-2-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 437525
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)NC(C2CC2)C2CC2)cc(no1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc(cc1)C(C)C)NC(C1CC1)C1CC1
• InChI: InChI=1S/C21H26N2O2/c1-13(2)15-5-3-14(4-6-15)11-18-12-19(25-23-18)21(24)22-20(16-7-8-16)17-9-10-17/h3-6,12-13,16-17,20H,7-11H2,1-2H3,(H,22,24)
• InChIKey: HAQKGIPGDKQGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-3-{[4-(propan-2-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-3-[(4-isopropylphenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-(dicyclopropylmethyl)-3-(4-isopropylbenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.562207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1637487
• LogD (pH = 7.4): 4.163723
• Log P: 4.163749
• 摩尔折射率: 98.411 cm^3
• 极化性: 37.384567 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.0
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6