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

• ChemBase编号: 672006
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cc(C)[nH]c(=O)c1)CC1CCCO1
• InChI: InChI=1S/C19H21FN2O3/c1-13-9-15(10-18(23)21-13)19(24)22(12-17-3-2-8-25-17)11-14-4-6-16(20)7-5-14/h4-7,9-10,17H,2-3,8,11-12H2,1H3,(H,21,23)
• InChIKey: JXBPCWBEZPEAFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5801597
• LogD (pH = 7.4): 1.5800577
• Log P: 1.580162
• 摩尔折射率: 94.5629 cm^3
• 极化性: 35.12517 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: 1.95
• LOG S: -3.37
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5