N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 365085
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H23N3O2/c1-13(15-8-4-3-5-9-15)20-18(23)12-22-19(24)17-11-7-6-10-16(17)14(2)21-22/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,20,23)
• InChIKey: ILCZWILYTKTBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.93633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1566594
• LogD (pH = 7.4): 2.1566594
• Log P: 2.1566594
• 摩尔折射率: 94.6333 cm^3
• 极化性: 35.481857 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.49
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4