4-(2,2-diethylmorpholin-4-yl)-N-(2-methoxyethyl)pyridine-2-carboxamide

• ChemBase编号: 365553
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(c2cc(C(=O)NCCOC)ncc2)CC(OCC1)(CC)CC
• Canonical SMILES: COCCNC(=O)c1nccc(c1)N1CCOC(C1)(CC)CC
• InChI: InChI=1S/C17H27N3O3/c1-4-17(5-2)13-20(9-11-23-17)14-6-7-18-15(12-14)16(21)19-8-10-22-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,19,21)
• InChIKey: UVSPDFGLMUYYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-diethylmorpholin-4-yl)-N-(2-methoxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(2,2-diethylmorpholin-4-yl)-N-(2-methoxyethyl)pyridine-2-carboxamide
• 别名: 4-(2,2-diethyl-4-morpholinyl)-N-(2-methoxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.550742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.741578
• LogD (pH = 7.4): 1.799705
• Log P: 1.8005044
• 摩尔折射率: 90.1558 cm^3
• 极化性: 34.333054 Å^3
• 极化表面积: 63.69 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: -0.29
• LOG S: -2.61
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7