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

• ChemBase编号: 483745
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: C1(=O)N(CCNC(=O)C2Cc3c(OC2)c(OC)ccc3)CCO1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H20N2O5/c1-21-13-4-2-3-11-9-12(10-23-14(11)13)15(19)17-5-6-18-7-8-22-16(18)20/h2-4,12H,5-10H2,1H3,(H,17,19)
• InChIKey: LMVUJCDNWKKLEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.117168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63105094
• LogD (pH = 7.4): 0.63105094
• Log P: 0.63105094
• 摩尔折射率: 81.6447 cm^3
• 极化性: 31.827642 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: 0.46
• LOG S: -1.93
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5