N-[2-(cyclohexylsulfanyl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 335752
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCSC1CCCCC1
• InChI: InChI=1S/C18H23N3O2S/c22-17(19-10-11-24-15-7-2-1-3-8-15)13-21-18(23)16-9-5-4-6-14(16)12-20-21/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,19,22)
• InChIKey: UBSLLSNKEMAILF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.089884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4923654
• LogD (pH = 7.4): 2.4923656
• Log P: 2.4923656
• 摩尔折射率: 98.1162 cm^3
• 极化性: 36.951565 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.59
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6