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

• ChemBase编号: 776108
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C22H23FN4O2/c23-18-9-7-16(8-10-18)20(26-11-3-4-12-26)14-24-21(28)15-27-22(29)19-6-2-1-5-17(19)13-25-27/h1-2,5-10,13,20H,3-4,11-12,14-15H2,(H,24,28)
• InChIKey: FTUNYXOSIFQEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.48744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17968014
• LogD (pH = 7.4): 1.9111724
• Log P: 2.4596658
• 摩尔折射率: 109.937 cm^3
• 极化性: 40.98913 Å^3
• 极化表面积: 65.01 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: 1.64
• LOG S: -3.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6