N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 196875
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CCc1c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H27N3O5/c1-15-18(4)35-23-14-24-22(13-21(15)23)16(2)20(28(34)36-24)11-12-25(32)29-26-17(3)30(5)31(27(26)33)19-9-7-6-8-10-19/h6-10,13-14H,11-12H2,1-5H3,(H,29,32)
• InChIKey: HXAHVKCGZZIEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164252785
• PubChem CID: 1749832

理论计算性质

• Acid pKa: 12.481759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2964652
• LogD (pH = 7.4): 3.296462
• Log P: 3.2964654
• 摩尔折射率: 136.9289 cm^3
• 极化性: 52.33619 Å^3
• 极化表面积: 92.09 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