N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 503960
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)noc(c1)C(C)C
• Canonical SMILES: CC(C(N(C(=O)c1noc(c1)C(C)C)Cc1ccco1)C)C
• InChI: InChI=1S/C17H24N2O3/c1-11(2)13(5)19(10-14-7-6-8-21-14)17(20)15-9-16(12(3)4)22-18-15/h6-9,11-13H,10H2,1-5H3
• InChIKey: GKPVBLQUCKOYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-isopropyl-N-(3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5542884
• LogD (pH = 7.4): 3.5542884
• Log P: 3.5542884
• 摩尔折射率: 85.3116 cm^3
• 极化性: 32.12552 Å^3
• 极化表面积: 59.48 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: 0
• Log P: 3.43
• LOG S: -4.35
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 6