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

• ChemBase编号: 777189
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1c(C)cc([nH]c1=O)C)CC1CCCO1
• InChI: InChI=1S/C20H23FN2O3/c1-13-10-14(2)22-19(24)18(13)20(25)23(12-17-4-3-9-26-17)11-15-5-7-16(21)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3,(H,22,24)
• InChIKey: QTTCAJBJGCSCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9757111
• LogD (pH = 7.4): 1.9756231
• Log P: 1.9757125
• 摩尔折射率: 98.92 cm^3
• 极化性: 36.959213 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: 2.44
• LOG S: -3.9
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5