4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide

• ChemBase编号: 223639
• 分子式: C23H20N2O5
• 平均质量: 404.4153
• 单一同位素质量: 404.13722175
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1ccc(C(=O)N)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H20N2O5/c1-11-10-29-20-13(3)21-17(8-16(11)20)12(2)18(23(28)30-21)9-19(26)25-15-6-4-14(5-7-15)22(24)27/h4-8,10H,9H2,1-3H3,(H2,24,27)(H,25,26)
• InChIKey: IKUHPPVXEHBWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide
• IUPAC传统名: 4-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzamide

登记号

• PubChem SID: 164279549
• PubChem CID: 49652380

理论计算性质

• Acid pKa: 10.9374895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0735383
• LogD (pH = 7.4): 3.073414
• Log P: 3.07354
• 摩尔折射率: 112.7333 cm^3
• 极化性: 42.753273 Å^3
• 极化表面积: 111.63 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