N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 684195
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H20N2O4/c1-11(2)7-13-8-12(19-23-13)9-18-17(20)16-10-21-14-5-3-4-6-15(14)22-16/h3-6,8,11,16H,7,9-10H2,1-2H3,(H,18,20)
• InChIKey: VQRDANMQFHBUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.276332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2172122
• LogD (pH = 7.4): 2.217208
• Log P: 2.2172134
• 摩尔折射率: 83.9199 cm^3
• 极化性: 32.426758 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5