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

• ChemBase编号: 218729
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCCCn1cncc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCCn1cncc1
• InChI: InChI=1S/C28H27N3O4/c1-18-21(9-10-26(32)30-11-6-13-31-14-12-29-17-31)28(33)35-24-16-25-23(15-22(18)24)27(19(2)34-25)20-7-4-3-5-8-20/h3-5,7-8,12,14-17H,6,9-11,13H2,1-2H3,(H,30,32)
• InChIKey: OENCOSSGXCFTDQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274639
• PubChem CID: 16408680

理论计算性质

• Acid pKa: 15.296977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9038932
• LogD (pH = 7.4): 3.368065
• Log P: 3.4367304
• 摩尔折射率: 133.7069 cm^3
• 极化性: 53.31156 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8
• 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