N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 219025
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C24H23N3O5/c1-13-15(3)31-20-12-21-18(10-17(13)20)14(2)19(24(30)32-21)11-22(28)26-8-9-27-23(29)16-4-6-25-7-5-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: YOIXBWLDEDGOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274935
• PubChem CID: 16408951

理论计算性质

• Acid pKa: 14.008437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5466851
• LogD (pH = 7.4): 1.549796
• Log P: 1.549836
• 摩尔折射率: 118.1122 cm^3
• 极化性: 45.556667 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6
• 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