2-(dimethylamino)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 856662
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(NC(CN1CCOCC1)(C)C)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC(CN1CCOCC1)(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-7-6-8-16(13-15)17(21(4)5)18(23)20-19(2,3)14-22-9-11-24-12-10-22/h6-8,13,17H,9-12,14H2,1-5H3,(H,20,23)
• InChIKey: SCYTXPQIJMXCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.618704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7732015
• LogD (pH = 7.4): 1.6891819
• Log P: 2.0320327
• 摩尔折射率: 98.3413 cm^3
• 极化性: 38.415146 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.68
• LOG S: -3.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6