N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 366962
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)NC2Cc3c(OC2)cccc3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O3/c1-11(2)7-13-9-16(22-19-13)17(20)18-14-8-12-5-3-4-6-15(12)21-10-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: QNPKNHIEODVMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.566216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6393065
• LogD (pH = 7.4): 2.6392815
• Log P: 2.6393077
• 摩尔折射率: 83.2526 cm^3
• 极化性: 31.519995 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.42
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4