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

• ChemBase编号: 219198
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(NCCNC(=O)c1ccncc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25N3O5/c1-14-16(3)32-21-13-22-20(12-19(14)21)15(2)18(25(31)33-22)4-5-23(29)27-10-11-28-24(30)17-6-8-26-9-7-17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: KYJGHWMQJFUYAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275108
• PubChem CID: 16409113

理论计算性质

• Acid pKa: 14.075487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9912534
• LogD (pH = 7.4): 1.9943647
• Log P: 1.9944047
• 摩尔折射率: 122.7132 cm^3
• 极化性: 47.395107 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