N-[4-(morpholin-4-ylmethyl)phenyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 217259
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C27H28N2O5/c1-16-18(3)33-24-14-25-22(12-21(16)24)17(2)23(27(31)34-25)13-26(30)28-20-6-4-19(5-7-20)15-29-8-10-32-11-9-29/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,28,30)
• InChIKey: ORTMPKRWIIFQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-ylmethyl)phenyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[4-(morpholin-4-ylmethyl)phenyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273169
• PubChem CID: 16407347

理论计算性质

• Acid pKa: 10.944157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2621255
• LogD (pH = 7.4): 3.5231156
• Log P: 3.6319358
• 摩尔折射率: 131.3806 cm^3
• 极化性: 50.60802 Å^3
• 极化表面积: 81.01 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