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

• ChemBase编号: 211433
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H20N2O4/c1-13-12-27-19-10-20-18(9-17(13)19)14(2)16(22(26)28-20)6-7-21(25)24-11-15-5-3-4-8-23-15/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25)
• InChIKey: IDYLZBMYUOISRS-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-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164267343
• PubChem CID: 4838333

理论计算性质

• Acid pKa: 14.710743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7067683
• LogD (pH = 7.4): 2.7245197
• Log P: 2.724751
• 摩尔折射率: 103.5898 cm^3
• 极化性: 40.943817 Å^3
• 极化表面积: 81.43 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