1-ethyl-N-(3-hydroxypropyl)-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 629407
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCO)cc(=O)n(cc1)CC
• Canonical SMILES: OCCCN(C(=O)c1ccn(c(=O)c1)CC)Cc1ccncc1
• InChI: InChI=1S/C17H21N3O3/c1-2-19-10-6-15(12-16(19)22)17(23)20(9-3-11-21)13-14-4-7-18-8-5-14/h4-8,10,12,21H,2-3,9,11,13H2,1H3
• InChIKey: SIIUBQLIXRWPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(3-hydroxypropyl)-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(3-hydroxypropyl)-2-oxo-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• 别名: 1-ethyl-N-(3-hydroxypropyl)-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5601339
• LogD (pH = 7.4): -0.45215183
• Log P: -0.4505323
• 摩尔折射率: 88.9188 cm^3
• 极化性: 33.361652 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -0.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7