N-benzyl-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 214509
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCc1ccccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCc1ccccc1
• InChI: InChI=1S/C23H21NO4/c1-13-9-18-21(22-20(13)14(2)12-27-22)15(3)17(23(26)28-18)10-19(25)24-11-16-7-5-4-6-8-16/h4-9,12H,10-11H2,1-3H3,(H,24,25)
• InChIKey: KYASSUFZHHMOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-benzyl-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164270419
• PubChem CID: 4967719

理论计算性质

• Acid pKa: 14.6153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9298043
• LogD (pH = 7.4): 3.9298043
• Log P: 3.9298043
• 摩尔折射率: 106.7091 cm^3
• 极化性: 41.771595 Å^3
• 极化表面积: 68.54 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