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

• ChemBase编号: 392190
• 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)NCC2c3c(CCO2)cccc3)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C15H18N2O4/c18-14(10-17-6-8-21-15(17)19)16-9-13-12-4-2-1-3-11(12)5-7-20-13/h1-4,13H,5-10H2,(H,16,18)
• InChIKey: KBXLHAYHERFVJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.151672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53669995
• LogD (pH = 7.4): 0.53669995
• Log P: 0.53669995
• 摩尔折射率: 75.3533 cm^3
• 极化性: 29.215828 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: 0.55
• LOG S: -1.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4