1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 320828
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)C#Cc1ccccc1)C
• InChI: InChI=1S/C17H22N2O2/c1-18(2)11-10-16-14-19(12-13-21-16)17(20)9-8-15-6-4-3-5-7-15/h3-7,16H,10-14H2,1-2H3
• InChIKey: RQDWVRZFXUALEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-phenylprop-2-yn-1-one
• 别名: N,N-dimethyl-2-[4-(3-phenyl-2-propynoyl)-2-morpholinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.549307
• LogD (pH = 7.4): -0.022246966
• Log P: 1.7124842
• 摩尔折射率: 81.6931 cm^3
• 极化性: 32.175262 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4