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

• ChemBase编号: 791177
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1nnc(o1)CC)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C17H19N5O3/c1-4-13-18-19-14(25-13)9-22(3)17(24)10(2)15-11-7-5-6-8-12(11)16(23)21-20-15/h5-8,10H,4,9H2,1-3H3,(H,21,23)
• InChIKey: ZHIGHXRKILUCGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.043308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5133371
• LogD (pH = 7.4): 0.5132507
• Log P: 0.5133382
• 摩尔折射率: 92.4633 cm^3
• 极化性: 33.787216 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: 0.76
• LOG S: -2.34
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5