N-(furan-2-ylmethyl)-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 214196
• 分子式: C26H21NO5
• 平均质量: 427.44864
• 单一同位素质量: 427.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H21NO5/c1-16-19(9-10-25(28)27-14-18-8-5-11-30-18)26(29)32-24-13-23-21(12-20(16)24)22(15-31-23)17-6-3-2-4-7-17/h2-8,11-13,15H,9-10,14H2,1H3,(H,27,28)
• InChIKey: WZCRKCBBQQCCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164270106
• PubChem CID: 4869630

理论计算性质

• Acid pKa: 13.473326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.055002
• LogD (pH = 7.4): 4.0550017
• Log P: 4.055002
• 摩尔折射率: 118.7548 cm^3
• 极化性: 47.90652 Å^3
• 极化表面积: 81.68 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