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

• ChemBase编号: 214571
• 分子式: C23H30N2O6
• 平均质量: 430.4941
• 单一同位素质量: 430.21038669
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCN1CCOCC1
• InChI: InChI=1S/C23H30N2O6/c1-15-12-20(27)30-22-16-4-5-23(2,3)31-17(16)13-18(21(15)22)29-14-19(26)24-6-7-25-8-10-28-11-9-25/h12-13H,4-11,14H2,1-3H3,(H,24,26)
• InChIKey: BLXRQVPVEUDSJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270481
• PubChem CID: 4967853

理论计算性质

• Acid pKa: 14.796771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9678213
• LogD (pH = 7.4): 1.623861
• Log P: 1.6438814
• 摩尔折射率: 115.6217 cm^3
• 极化性: 44.766296 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 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