N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 714973
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N5O2/c27-19(15-25-12-10-23-20(25)16-6-2-1-3-7-16)22-11-13-26-21(28)18-9-5-4-8-17(18)14-24-26/h1-10,12,14H,11,13,15H2,(H,22,27)
• InChIKey: TYAZSUPMKFCUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(1-oxophthalazin-2-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.03395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4775906
• LogD (pH = 7.4): 2.0212927
• Log P: 2.039979
• 摩尔折射率: 116.9198 cm^3
• 极化性: 40.232872 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.83
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6