N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 674332
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-14-16-6-2-3-7-17(16)21(26)24(23-14)12-20(25)22-11-10-15-13-27-18-8-4-5-9-19(18)28-15/h2-9,15H,10-13H2,1H3,(H,22,25)
• InChIKey: ZPSSVRGPYMQPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.800389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3880072
• LogD (pH = 7.4): 1.3880072
• Log P: 1.3880072
• 摩尔折射率: 103.2785 cm^3
• 极化性: 39.32926 Å^3
• 极化表面积: 80.23 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: 1.27
• LOG S: -3.05
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5