N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 509377
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(CC1NCCOC1)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CCNC(=O)CC1NCCOC1)C
• InChI: InChI=1S/C16H25N3O2/c1-19(2)15-5-3-13(4-6-15)7-8-18-16(20)11-14-12-21-10-9-17-14/h3-6,14,17H,7-12H2,1-2H3,(H,18,20)
• InChIKey: DGSUJSUPJNGHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-morpholin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.058498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4887906
• LogD (pH = 7.4): 0.3274911
• Log P: 0.90129584
• 摩尔折射率: 84.7372 cm^3
• 极化性: 32.579033 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.75
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6