N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 383712
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-18-9-5-8-16-10-14(13-26-20(16)18)11-22-21(24)17-12-23-27-19(17)15-6-3-2-4-7-15/h2-9,12,14H,10-11,13H2,1H3,(H,22,24)
• InChIKey: FVGVPHJPOXILGJ-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)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.86012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6101222
• LogD (pH = 7.4): 2.6101224
• Log P: 2.6101224
• 摩尔折射率: 101.424 cm^3
• 极化性: 39.531227 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: 2.71
• LOG S: -4.17
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5