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

• ChemBase编号: 551819
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O3/c1-10(2)15-8-13(18-21-15)16(19)17-12-7-11-5-3-4-6-14(11)20-9-12/h3-6,8,10,12H,7,9H2,1-2H3,(H,17,19)
• InChIKey: IBFIHYVCXAVZSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.48671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6287196
• LogD (pH = 7.4): 2.6287165
• Log P: 2.6287196
• 摩尔折射率: 78.7804 cm^3
• 极化性: 29.686316 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.03
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3