N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 832725
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)oncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccno1
• InChI: InChI=1S/C15H16N2O4/c1-19-12-3-2-11-6-10(9-20-14(11)7-12)8-16-15(18)13-4-5-17-21-13/h2-5,7,10H,6,8-9H2,1H3,(H,16,18)
• InChIKey: CAKGMWUOCLCIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.426622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9628966
• LogD (pH = 7.4): 0.962861
• Log P: 0.9628972
• 摩尔折射率: 76.2878 cm^3
• 极化性: 28.638708 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.87
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4