5-chloro-N-[(4-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 670199
• 分子式: C18H18ClFN2O3
• 平均质量: 364.7985232
• 单一同位素质量: 364.09899835
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1c[nH]c(=O)c(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C18H18ClFN2O3/c19-16-8-13(9-21-17(16)23)18(24)22(11-15-2-1-7-25-15)10-12-3-5-14(20)6-4-12/h3-6,8-9,15H,1-2,7,10-11H2,(H,21,23)
• InChIKey: KNPHZDHBQBIDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(4-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(4-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(4-fluorobenzyl)-6-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.242569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0388045
• LogD (pH = 7.4): 2.03339
• Log P: 2.038875
• 摩尔折射率: 93.5351 cm^3
• 极化性: 35.18885 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5