{2-[4-(3-ethynylbenzoyl)morpholin-2-yl]ethyl}dimethylamine

• ChemBase编号: 840153
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(OCC1)CCN(C)C
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCOC(C1)CCN(C)C
• InChI: InChI=1S/C17H22N2O2/c1-4-14-6-5-7-15(12-14)17(20)19-10-11-21-16(13-19)8-9-18(2)3/h1,5-7,12,16H,8-11,13H2,2-3H3
• InChIKey: NITFHQOGCSGEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(3-ethynylbenzoyl)morpholin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[4-(3-ethynylbenzoyl)morpholin-2-yl]ethyl}dimethylamine
• 别名: 2-[4-(3-ethynylbenzoyl)-2-morpholinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9198469
• LogD (pH = 7.4): -0.39278686
• Log P: 1.3419445
• 摩尔折射率: 81.7313 cm^3
• 极化性: 31.95586 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4