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

• ChemBase编号: 699335
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C21H21N3O3/c1-13-9-16-10-15(7-8-19(16)27-13)11-22-20(25)12-24-21(26)18-6-4-3-5-17(18)14(2)23-24/h3-8,10,13H,9,11-12H2,1-2H3,(H,22,25)
• InChIKey: VGZWNHZNRDOHCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9766923
• LogD (pH = 7.4): 1.9766923
• Log P: 1.9766923
• 摩尔折射率: 102.5007 cm^3
• 极化性: 38.55163 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4