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

• ChemBase编号: 314686
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: n1c(occ1CNC(=O)C1Cc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-19(16-10-15-8-4-5-9-18(15)24-12-16)21-11-17-13-25-20(22-17)14-6-2-1-3-7-14/h1-9,13,16H,10-12H2,(H,21,23)
• InChIKey: NBRXBMYXYNHNDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.868023
• LogD (pH = 7.4): 2.8680236
• Log P: 2.8680239
• 摩尔折射率: 103.138 cm^3
• 极化性: 36.536297 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.09
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4