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

• ChemBase编号: 217128
• 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)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO4/c1-14-13-27-20-11-21-18(9-17(14)20)15(2)19(23(26)28-21)10-22(25)24(3)12-16-7-5-4-6-8-16/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: BLAYOASSWQNXAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273038
• PubChem CID: 8016531

理论计算性质

• Acid pKa: 14.726848
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.640059
• LogD (pH = 7.4): 3.640059
• Log P: 3.640059
• 摩尔折射率: 106.5646 cm^3
• 极化性: 41.847538 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4
• 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