N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 533836
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-9-13(2)22-19(27-4)17(12)10-21-18(25)11-24-20(26)16-8-6-5-7-15(16)14(3)23-24/h5-9H,10-11H2,1-4H3,(H,21,25)
• InChIKey: SYVWTKMOTCOSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.653908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.515274
• LogD (pH = 7.4): 1.5414609
• Log P: 1.5418054
• 摩尔折射率: 102.5616 cm^3
• 极化性: 38.322613 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5