N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 731267
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: C1(=O)N(CC(=O)NCC2Cc3c(OC2)cccc3)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H18N2O4/c18-14(9-17-5-6-20-15(17)19)16-8-11-7-12-3-1-2-4-13(12)21-10-11/h1-4,11H,5-10H2,(H,16,18)
• InChIKey: CKLKQHTUWQONPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.136277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5480065
• LogD (pH = 7.4): 0.5480065
• Log P: 0.5480065
• 摩尔折射率: 75.1894 cm^3
• 极化性: 29.280125 Å^3
• 极化表面积: 67.87 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: 1.0
• LOG S: -2.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4