2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 214233
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCN1CCOCC1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCN1CCOCC1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H32N2O6/c1-4-16-13-21(28)31-23-17-5-6-24(2,3)32-18(17)14-19(22(16)23)30-15-20(27)25-7-8-26-9-11-29-12-10-26/h13-14H,4-12,15H2,1-3H3,(H,25,27)
• InChIKey: PYWOQXCBTDFULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[2-(morpholin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164270143
• PubChem CID: 4869694

理论计算性质

• Acid pKa: 14.841617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.41239
• LogD (pH = 7.4): 2.0684297
• Log P: 2.08845
• 摩尔折射率: 120.2227 cm^3
• 极化性: 46.601242 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds