N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 571183
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: C1(=O)N(CC(=O)NCC2Cc3c(OC2)c(OC)ccc3)CCO1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CN1CCOC1=O
• InChI: InChI=1S/C16H20N2O5/c1-21-13-4-2-3-12-7-11(10-23-15(12)13)8-17-14(19)9-18-5-6-22-16(18)20/h2-4,11H,5-10H2,1H3,(H,17,19)
• InChIKey: FHTQQSQOFJBFNC-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]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.988687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3903352
• LogD (pH = 7.4): 0.3903352
• Log P: 0.39033523
• 摩尔折射率: 81.6526 cm^3
• 极化性: 31.827717 Å^3
• 极化表面积: 77.1 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: 0.82
• LOG S: -2.24
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5