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

• ChemBase编号: 197247
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO4/c1-14-13-27-20-11-21-19(10-18(14)20)15(2)17(23(26)28-21)8-9-22(25)24-12-16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: ZIKRRFDJOQSTCF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253157
• PubChem CID: 1750710

理论计算性质

• Acid pKa: 15.030397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8609514
• LogD (pH = 7.4): 3.8609517
• Log P: 3.8609517
• 摩尔折射率: 106.2689 cm^3
• 极化性: 41.847645 Å^3
• 极化表面积: 68.54 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