N-(pyridin-3-ylmethyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 213588
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1cnccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H22N2O4/c1-13-12-28-21-15(3)22-19(9-18(13)21)14(2)17(23(27)29-22)6-7-20(26)25-11-16-5-4-8-24-10-16/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,25,26)
• InChIKey: BCRMCGBUJNEXGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269498
• PubChem CID: 4868520

理论计算性质

• Acid pKa: 14.854161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.084161
• LogD (pH = 7.4): 3.1556869
• Log P: 3.1567006
• 摩尔折射率: 109.1532 cm^3
• 极化性: 42.70901 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