N-ethyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 774613
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-2-22(15-16-5-8-20-9-6-16)19(24)18(17-4-3-7-21-14-17)23-10-12-25-13-11-23/h3-9,14,18H,2,10-13,15H2,1H3
• InChIKey: QDUKJJKCFKCVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(4-morpholinyl)-2-(3-pyridinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40809035
• LogD (pH = 7.4): 0.66848606
• Log P: 0.6724275
• 摩尔折射率: 96.1681 cm^3
• 极化性: 37.388256 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6