N-[2-(pyridin-4-ylformamido)ethyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 219402
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCNC(=O)c1ccncc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C26H27N3O5/c1-14-17(4)33-23-16(3)24-21(13-20(14)23)15(2)19(26(32)34-24)5-6-22(30)28-11-12-29-25(31)18-7-9-27-10-8-18/h7-10,13H,5-6,11-12H2,1-4H3,(H,28,30)(H,29,31)
• InChIKey: BBCPDGJHCQXTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-ylformamido)ethyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(pyridin-4-ylformamido)ethyl]-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164275312
• PubChem CID: 16409305

理论计算性质

• Acid pKa: 14.088075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5046747
• LogD (pH = 7.4): 2.507786
• Log P: 2.507826
• 摩尔折射率: 127.7544 cm^3
• 极化性: 49.159157 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7
• 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