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

• ChemBase编号: 213828
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H32N2O5/c1-16-18-13-17-5-6-24(2,3)31-20(17)15-21(18)30-23(28)19(16)14-22(27)25-7-4-8-26-9-11-29-12-10-26/h13,15H,4-12,14H2,1-3H3,(H,25,27)
• InChIKey: ZGDFZFFBGLHSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164269738
• PubChem CID: 4868990

理论计算性质

• Acid pKa: 14.760303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39024273
• LogD (pH = 7.4): 1.7567447
• Log P: 1.9034065
• 摩尔折射率: 118.5628 cm^3
• 极化性: 45.901714 Å^3
• 极化表面积: 77.1 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: Rare Derivatives of Natural Compounds