N-[2-(morpholin-4-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214224
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H30N2O5/c1-15-17-12-16-4-5-23(2,3)30-19(16)14-20(17)29-22(27)18(15)13-21(26)24-6-7-25-8-10-28-11-9-25/h12,14H,4-11,13H2,1-3H3,(H,24,26)
• InChIKey: ZKMVSOPJJDGAKK-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,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270134
• PubChem CID: 4869685

理论计算性质

• Acid pKa: 14.719097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0197064
• LogD (pH = 7.4): 1.8134818
• Log P: 1.8434467
• 摩尔折射率: 113.6974 cm^3
• 极化性: 44.06412 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds