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

• ChemBase编号: 213875
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C24H23NO5/c1-15-17(8-9-23(27)25-10-5-11-26)24(28)30-22-13-21-19(12-18(15)22)20(14-29-21)16-6-3-2-4-7-16/h2-4,6-7,12-14,26H,5,8-11H2,1H3,(H,25,27)
• InChIKey: XFZCXFDRXJVTPZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269785
• PubChem CID: 4869060

理论计算性质

• Acid pKa: 15.229286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.640139
• LogD (pH = 7.4): 2.6401403
• Log P: 2.6401403
• 摩尔折射率: 112.909 cm^3
• 极化性: 45.752483 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 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