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

• ChemBase编号: 482247
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12-14-5-3-4-6-15(14)19(26)24(21-12)11-17(25)23(2)10-9-16-20-18(27-22-16)13-7-8-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: GFHCQJIJOQNZSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.643121
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.44529
• LogD (pH = 7.4): 1.4452901
• Log P: 1.4452901
• 摩尔折射率: 99.8719 cm^3
• 极化性: 36.734375 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: -0.51
• LOG S: -2.75
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6