N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 593662
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H22N2O4/c1-12(2)9-13-10-17(24-20-13)18(21)19-8-7-14-11-22-15-5-3-4-6-16(15)23-14/h3-6,10,12,14H,7-9,11H2,1-2H3,(H,19,21)
• InChIKey: GIWGEYNYQMDJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.458962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3301814
• LogD (pH = 7.4): 2.3301492
• Log P: 2.3301828
• 摩尔折射率: 89.3026 cm^3
• 极化性: 34.06081 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6