4-(4-chlorophenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]butanamide

• ChemBase编号: 827329
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCn1ncc2c(c1=O)cccc2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O2/c21-17-10-8-15(9-11-17)4-3-7-19(25)22-12-13-24-20(26)18-6-2-1-5-16(18)14-23-24/h1-2,5-6,8-11,14H,3-4,7,12-13H2,(H,22,25)
• InChIKey: DUVZAQRTCLUPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5629494
• LogD (pH = 7.4): 3.5629497
• Log P: 3.5629497
• 摩尔折射率: 103.1965 cm^3
• 极化性: 38.710056 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.35
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7