N-[3-(1H-imidazol-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 211416
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCn1cncc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C24H27N3O4/c1-14-17(4)30-22-16(3)23-20(12-19(14)22)15(2)18(24(29)31-23)6-7-21(28)26-8-5-10-27-11-9-25-13-27/h9,11-13H,5-8,10H2,1-4H3,(H,26,28)
• InChIKey: KHNIUPOAMYNUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164267326
• PubChem CID: 4838292

理论计算性质

• Acid pKa: 15.18248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2835107
• LogD (pH = 7.4): 2.7476826
• Log P: 2.8163478
• 摩尔折射率: 118.6531 cm^3
• 极化性: 45.87249 Å^3
• 极化表面积: 86.36 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