ethyl({2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}sulfamoyl)methylamine

• ChemBase编号: 860651
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: S(=O)(=O)(N(CC)C)NCCC1OCCN(Cc2occc2)C1
• Canonical SMILES: CCN(S(=O)(=O)NCCC1OCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C14H25N3O4S/c1-3-16(2)22(18,19)15-7-6-14-12-17(8-10-21-14)11-13-5-4-9-20-13/h4-5,9,14-15H,3,6-8,10-12H2,1-2H3
• InChIKey: SSSFSMQIYIQKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}sulfamoyl)methylamine
• IUPAC传统名: ethyl({2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}sulfamoyl)methylamine
• 别名: N-ethyl-N'-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.438626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1319624
• LogD (pH = 7.4): -0.29296526
• Log P: -0.25887713
• 摩尔折射率: 84.913 cm^3
• 极化性: 33.984806 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.83
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6