N-[3-(4-methoxyphenyl)propyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 767517
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-15-18-7-3-4-8-19(18)21(26)24(23-15)14-20(25)22-13-5-6-16-9-11-17(27-2)12-10-16/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,22,25)
• InChIKey: PSPUGTOKUZCUCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2534587
• LogD (pH = 7.4): 2.2534587
• Log P: 2.2534587
• 摩尔折射率: 104.1283 cm^3
• 极化性: 39.357063 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7