N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 225858
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)Cc1c(c2c(oc1=O)c(c1c(c2)c(co1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H25N3O4/c1-11-10-29-21-13(3)22-17(7-16(11)21)12(2)18(23(28)30-22)8-20(27)24-9-19-14(4)25-26(6)15(19)5/h7,10H,8-9H2,1-6H3,(H,24,27)
• InChIKey: WWMFOUBGQPUMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: 2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(trimethylpyrazol-4-yl)methyl]acetamide

登记号

• PubChem SID: 164281768
• PubChem CID: 71691873

理论计算性质

• Acid pKa: 14.633506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6865172
• LogD (pH = 7.4): 2.6885695
• Log P: 2.688596
• 摩尔折射率: 125.3537 cm^3
• 极化性: 43.862534 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4
• 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