N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 564935
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O3/c20-15-7-5-13(6-8-15)18(26)22-10-9-21-17(25)12-24-19(27)16-4-2-1-3-14(16)11-23-24/h1-8,11H,9-10,12H2,(H,21,25)(H,22,26)
• InChIKey: IOTFYXUFLBLLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(1-oxophthalazin-2-yl)acetamide
• 别名: 4-fluoro-N-(2-{[(1-oxo-2(1H)-phthalazinyl)acetyl]amino}ethyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.88

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.067249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1270207
• LogD (pH = 7.4): 1.1270208
• Log P: 1.127021
• 摩尔折射率: 98.1582 cm^3
• 极化性: 35.73866 Å^3
• 极化表面积: 90.87 Å^2