5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 697194
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)CC=C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: C=CCN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15ClN4O3/c1-2-8-23(18(25)13-9-14(19)17(24)20-10-13)11-15-21-16(22-26-15)12-6-4-3-5-7-12/h2-7,9-10H,1,8,11H2,(H,20,24)
• InChIKey: DQPINYMLULHESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyridine-3-carboxamide
• 别名: N-allyl-5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.242474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7805579
• LogD (pH = 7.4): 2.7749703
• Log P: 2.7806304
• 摩尔折射率: 109.5809 cm^3
• 极化性: 36.97532 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6