N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 320575
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H27N3O3/c1-4-20-9-10-23-13(11-20)7-8-18-16(21)14-5-6-15(12(2)3)19-17(14)22/h5-6,12-13H,4,7-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: DYKCCQAZBFVMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5712636
• LogD (pH = 7.4): 0.051686805
• Log P: 0.3870852
• 摩尔折射率: 92.031 cm^3
• 极化性: 34.74531 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.95
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6