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

• ChemBase编号: 196943
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)CCc1c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H27N3O4/c1-15-6-8-20(9-7-15)31-26(12-16(2)30-31)29-27(32)11-10-21-18(4)23-13-22-17(3)19(5)34-24(22)14-25(23)35-28(21)33/h6-9,12-14H,10-11H2,1-5H3,(H,29,32)
• InChIKey: LNWPLDLYIUOUNS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252853
• PubChem CID: 1749968

理论计算性质

• Acid pKa: 13.197487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1732335
• LogD (pH = 7.4): 5.1735053
• Log P: 5.173509
• 摩尔折射率: 135.6121 cm^3
• 极化性: 52.363697 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds