2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}morpholin-3-yl)-N,N-dimethylacetamide

• ChemBase编号: 514031
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: c1(oc(CN2C(CC(=O)N(C)C)COCC2)cc1)SC1CCCCC1
• Canonical SMILES: O=C(N(C)C)CC1COCCN1Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C19H30N2O3S/c1-20(2)18(22)12-15-14-23-11-10-21(15)13-16-8-9-19(24-16)25-17-6-4-3-5-7-17/h8-9,15,17H,3-7,10-14H2,1-2H3
• InChIKey: YWKZHGQBMSNVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[5-(cyclohexylthio)-2-furyl]methyl}-3-morpholinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5620059
• LogD (pH = 7.4): 2.4425461
• Log P: 2.4807842
• 摩尔折射率: 101.2607 cm^3
• 极化性: 39.853718 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6