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

• ChemBase编号: 214219
• 分子式: C25H34N2O6
• 平均质量: 458.54726
• 单一同位素质量: 458.24168682
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCN1CCOCC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCN1CCOCC1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H34N2O6/c1-4-5-17-14-22(29)32-24-18-6-7-25(2,3)33-19(18)15-20(23(17)24)31-16-21(28)26-8-9-27-10-12-30-13-11-27/h14-15H,4-13,16H2,1-3H3,(H,26,28)
• InChIKey: JPNZOEOCHQYNIE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270129
• PubChem CID: 4869678

理论计算性质

• Acid pKa: 14.884458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8569586
• LogD (pH = 7.4): 2.5129983
• Log P: 2.5330188
• 摩尔折射率: 124.8237 cm^3
• 极化性: 48.437096 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds