4-(4-{2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 689906
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C20H28N2O3/c1-20(2,24)11-9-16-5-7-17(8-6-16)19(23)22-13-14-25-18(15-22)10-12-21(3)4/h5-8,18,24H,10,12-15H2,1-4H3
• InChIKey: OFHJPQYDKPKYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({2-[2-(dimethylamino)ethyl]-4-morpholinyl}carbonyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.709628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6670362
• LogD (pH = 7.4): -0.13997638
• Log P: 1.594755
• 摩尔折射率: 98.0638 cm^3
• 极化性: 38.10033 Å^3
• 极化表面积: 53.01 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: 0.75
• LOG S: -3.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5