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

• ChemBase编号: 373639
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccnc1)N1CCOCC1)CC1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-21(15-16-5-10-24-11-6-16)19(23)18(17-4-3-7-20-14-17)22-8-12-25-13-9-22/h3-4,7,14,16,18H,2,5-6,8-13,15H2,1H3
• InChIKey: KYMRXXNRRJOCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42031026
• LogD (pH = 7.4): 0.5848687
• Log P: 0.5874136
• 摩尔折射率: 97.0059 cm^3
• 极化性: 37.873558 Å^3
• 极化表面积: 54.9 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: 0.3
• LOG S: -2.0
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6