3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 226445
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H25N3O4/c1-12-8-21(26)28-19-10-18(27-5)15(9-16(12)19)6-7-20(25)22-11-17-13(2)23-24(4)14(17)3/h8-10H,6-7,11H2,1-5H3,(H,22,25)
• InChIKey: INAVKLLJJMDLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide

登记号

• PubChem SID: 164282355
• PubChem CID: 71692387

理论计算性质

• Acid pKa: 15.055491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9053193
• LogD (pH = 7.4): 1.9073718
• Log P: 1.907398
• 摩尔折射率: 118.1785 cm^3
• 极化性: 40.331444 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6
• 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