N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 721668
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NC(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C21H20N2O5/c1-25-18-9-5-6-14-10-15(11-28-20(14)18)22-21(24)17-12-27-19(23-17)13-26-16-7-3-2-4-8-16/h2-9,12,15H,10-11,13H2,1H3,(H,22,24)
• InChIKey: RVLRMYSACSBTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.303603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.601306
• LogD (pH = 7.4): 2.6013012
• Log P: 2.6013062
• 摩尔折射率: 100.7685 cm^3
• 极化性: 38.877213 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6