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

• ChemBase编号: 214370
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H25NO5/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/h2-4,6-7,12-13,15,18H,5,8-11,14H2,1H3,(H,27,28)
• InChIKey: FHXVQQUNNVGCTH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270280
• PubChem CID: 4869898

理论计算性质

• Acid pKa: 15.255278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6888707
• LogD (pH = 7.4): 3.6888714
• Log P: 3.6888716
• 摩尔折射率: 120.006 cm^3
• 极化性: 48.781395 Å^3
• 极化表面积: 77.77 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