4-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 689424
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CC=C(CC2)C)cccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C16H19N3O3/c1-12-6-8-18(9-7-12)15(20)17-13-4-2-3-5-14(13)19-10-11-22-16(19)21/h2-6H,7-11H2,1H3,(H,17,20)
• InChIKey: LHHHOKKXKNOSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.130614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7620186
• LogD (pH = 7.4): 1.7620109
• Log P: 1.7620186
• 摩尔折射率: 84.4112 cm^3
• 极化性: 31.285883 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2