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

• ChemBase编号: 510726
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: N1(C(=O)CCc2cscc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCc1cscc1)C
• InChI: InChI=1S/C15H24N2O2S/c1-16(2)7-5-14-11-17(8-9-19-14)15(18)4-3-13-6-10-20-12-13/h6,10,12,14H,3-5,7-9,11H2,1-2H3
• InChIKey: NVYCHDDFDGSATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: N,N-dimethyl-2-{4-[3-(3-thienyl)propanoyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8655062
• LogD (pH = 7.4): -0.33844623
• Log P: 1.3962852
• 摩尔折射率: 82.3172 cm^3
• 极化性: 31.939442 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 1.39
• LOG S: -1.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5