5,6-dimethyl-2-oxo-N-[(4-phenylmorpholin-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 318638
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-13-10-17(19(24)21-14(13)2)18(23)20-11-16-12-22(8-9-25-16)15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: YHTTYINWHNEVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[(4-phenylmorpholin-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[(4-phenylmorpholin-2-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[(4-phenyl-2-morpholinyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2172624
• LogD (pH = 7.4): 1.2172074
• Log P: 1.2173038
• 摩尔折射率: 98.2019 cm^3
• 极化性: 36.584267 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.25
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4