5-chloro-N-methyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 490457
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c1(C(=O)N(Cc2oc(nn2)c2ccccc2)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C16H13ClN4O3/c1-21(16(23)12-7-11(17)8-18-14(12)22)9-13-19-20-15(24-13)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,18,22)
• InChIKey: LZAWKBYMTCJUSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5568899
• LogD (pH = 7.4): 0.55140793
• Log P: 0.55696046
• 摩尔折射率: 100.4182 cm^3
• 极化性: 33.55417 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: -0.99
• LOG S: -2.18
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4