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

• ChemBase编号: 226147
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)CCc1c(c2c(oc1=O)c(c1c(c(c(o1)C)C)c2)C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H29N3O4/c1-12-17(6)31-23-14(3)24-20(10-19(12)23)13(2)18(25(30)32-24)8-9-22(29)26-11-21-15(4)27-28(7)16(21)5/h10H,8-9,11H2,1-7H3,(H,26,29)
• InChIKey: RJEVBYHSPAOSSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282057
• PubChem CID: 71692119

理论计算性质

• Acid pKa: 15.006963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.330647
• LogD (pH = 7.4): 3.3326995
• Log P: 3.332726
• 摩尔折射率: 135.1044 cm^3
• 极化性: 47.465282 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds