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

• ChemBase编号: 654032
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1nc(no1)C1CC1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H19N5O3/c1-10-13-5-3-4-6-14(13)18(25)23(21-10)9-15(24)19-11(2)17-20-16(22-26-17)12-7-8-12/h3-6,11-12H,7-9H2,1-2H3,(H,19,24)
• InChIKey: GOTISYPROHHXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.780589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5434184
• LogD (pH = 7.4): 1.5434021
• Log P: 1.5434186
• 摩尔折射率: 94.7697 cm^3
• 极化性: 34.903133 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.81
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5