3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(2-methoxyphenoxy)ethyl]propanamide

• ChemBase编号: 218661
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H25NO6/c1-15-14-31-22-13-23-19(12-18(15)22)16(2)17(25(28)32-23)8-9-24(27)26-10-11-30-21-7-5-4-6-20(21)29-3/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)
• InChIKey: DQSZQUJBCBBUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(2-methoxyphenoxy)ethyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(2-methoxyphenoxy)ethyl]propanamide

登记号

• PubChem SID: 164274571
• PubChem CID: 16408614

理论计算性质

• Acid pKa: 14.945681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6228564
• LogD (pH = 7.4): 3.6228569
• Log P: 3.6228569
• 摩尔折射率: 118.6717 cm^3
• 极化性: 46.885475 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 8
• 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