N-[(2-chlorophenyl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 587860
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-3-12-24(13-16-8-4-7-11-19(16)22)20(26)14-25-21(27)18-10-6-5-9-17(18)15(2)23-25/h3-11H,1,12-14H2,2H3
• InChIKey: PIOYJXBFIGJWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.528922
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2368705
• LogD (pH = 7.4): 3.2368705
• Log P: 3.2368705
• 摩尔折射率: 107.1733 cm^3
• 极化性: 40.306297 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6