N-methyl-5-[(6-oxo-5,6-dihydrophenanthridin-5-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 671467
• 分子式: C18H14N4O3
• 平均质量: 334.32876
• 单一同位素质量: 334.10659033
• SMILES: n1(c(=O)c2c(c3c1cccc3)cccc2)Cc1nc(no1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1c(=O)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H14N4O3/c1-19-17(23)16-20-15(25-21-16)10-22-14-9-5-4-7-12(14)11-6-2-3-8-13(11)18(22)24/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: FPTWPJBGWVMIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(6-oxo-5,6-dihydrophenanthridin-5-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(6-oxophenanthridin-5-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-[(6-oxophenanthridin-5(6H)-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.634953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9866314
• LogD (pH = 7.4): 1.9866291
• Log P: 1.9866314
• 摩尔折射率: 91.9773 cm^3
• 极化性: 34.798058 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.18
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3