N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 764434
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H20N4O3/c1-11-14-7-5-6-8-15(14)18(24)22(19-11)10-17(23)21(4)9-16-12(2)20-25-13(16)3/h5-8H,9-10H2,1-4H3
• InChIKey: ZJZIUMOOMCBLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.600408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59701043
• LogD (pH = 7.4): 0.59705245
• Log P: 0.597053
• 摩尔折射率: 94.389 cm^3
• 极化性: 34.548565 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.26
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4