N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 532122
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H21N5O3/c1-2-23(11-16-21-18(27-22-16)13-7-5-8-13)17(25)12-24-19(26)15-9-4-3-6-14(15)10-20-24/h3-4,6,9-10,13H,2,5,7-8,11-12H2,1H3
• InChIKey: IHMMOKQVLODESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.540356
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2608864
• LogD (pH = 7.4): 2.2608864
• Log P: 2.2608864
• 摩尔折射率: 100.7033 cm^3
• 极化性: 36.734306 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6