N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 567410
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-9-21-17(14(2)19(13)27-4)11-23(3)18(25)12-24-20(26)16-8-6-5-7-15(16)10-22-24/h5-10H,11-12H2,1-4H3
• InChIKey: VBVPEDMQOJIFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.7894019
• 摩尔折射率: 103.2535 cm^3
• 极化性: 38.321087 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.586964
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8386441
• LogD (pH = 7.4): 1.7324895

Provided by Chembridge

• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0