N-methyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 522050
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-23(11-16-21-22-18(26-16)12-6-3-2-4-7-12)19(25)14-10-13-8-5-9-15(13)20-17(14)24/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,20,24)
• InChIKey: KYLUOFWFBZZGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-methyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55259305
• LogD (pH = 7.4): 0.55248934
• Log P: 0.55259454
• 摩尔折射率: 108.5249 cm^3
• 极化性: 36.463882 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4