N-methyl-5-{[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 432182
• 分子式: C16H16N6O4
• 平均质量: 356.33604
• 单一同位素质量: 356.12330302
• SMILES: c1(nc(on1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H16N6O4/c1-8(12-9-5-3-4-6-10(9)15(24)21-20-12)14(23)18-7-11-19-13(22-26-11)16(25)17-2/h3-6,8H,7H2,1-2H3,(H,17,25)(H,18,23)(H,21,24)
• InChIKey: LGEOZKHDLKWBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(4-oxo-3H-phthalazin-1-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.98501
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.11272276
• LogD (pH = 7.4): 0.11262087
• Log P: 0.112724066
• 摩尔折射率: 91.8255 cm^3
• 极化性: 33.144516 Å^3
• 极化表面积: 138.58 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: 7
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.57
• 极化表面积: 142.87 Å^2
• 可自由旋转的化学键: 5