N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 365944
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-11(2)17-19-15(21-26-17)9-22(4)16(24)10-23-18(25)14-8-6-5-7-13(14)12(3)20-23/h5-8,11H,9-10H2,1-4H3
• InChIKey: ZXWHEEMOKBKILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570029
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.724944
• LogD (pH = 7.4): 1.724944
• Log P: 1.724944
• 摩尔折射率: 96.9747 cm^3
• 极化性: 35.61741 Å^3
• 极化表面积: 91.9 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: 0
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5