N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 526101
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)Cc1c2c(oc(=O)c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-6-16-14(9-19(24)25-17(16)7-12)8-18(23)21(3)11-15-10-20-22(4)13(15)2/h5-7,9-10H,8,11H2,1-4H3
• InChIKey: MEWVTPPNBQIMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7125678
• LogD (pH = 7.4): 1.7128035
• Log P: 1.7128066
• 摩尔折射率: 107.4195 cm^3
• 极化性: 35.96762 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4