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

• ChemBase编号: 358490
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: n1c(occ1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-18-9-5-8-15-10-16(12-26-19(15)18)20(24)22-11-17-13-27-21(23-17)14-6-3-2-4-7-14/h2-9,13,16H,10-12H2,1H3,(H,22,24)
• InChIKey: CRVDMYYMCGYUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.586821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7103515
• LogD (pH = 7.4): 2.7103522
• Log P: 2.7103524
• 摩尔折射率: 109.6012 cm^3
• 极化性: 39.05761 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: 2.69
• LOG S: -4.15
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5