2-[4-(cyclopropanesulfonyl)morpholin-3-yl]-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

• ChemBase编号: 589763
• 分子式: C14H22N4O4S2
• 平均质量: 374.47888
• 单一同位素质量: 374.1082472
• SMILES: S(=O)(=O)(N1C(CC(=O)NCc2nnc(s2)CC)COCC1)C1CC1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC1COCCN1S(=O)(=O)C1CC1
• InChI: InChI=1S/C14H22N4O4S2/c1-2-13-16-17-14(23-13)8-15-12(19)7-10-9-22-6-5-18(10)24(20,21)11-3-4-11/h10-11H,2-9H2,1H3,(H,15,19)
• InChIKey: VESFSWJVNDPAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropanesulfonyl)morpholin-3-yl]-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(cyclopropanesulfonyl)morpholin-3-yl]-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
• 别名: 2-[4-(cyclopropylsulfonyl)-3-morpholinyl]-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.852857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9486739
• LogD (pH = 7.4): -0.9486734
• Log P: -0.94867206
• 摩尔折射率: 89.9051 cm^3
• 极化性: 35.22199 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.44
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6