N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-[4-(propane-1-sulfonyl)morpholin-3-yl]acetamide

• ChemBase编号: 502534
• 分子式: C15H27N5O4S
• 平均质量: 373.47098
• 单一同位素质量: 373.17837537
• SMILES: S(=O)(=O)(N1C(CC(=O)NCCn2nc(nc2C)C)COCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCOCC1CC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H27N5O4S/c1-4-9-25(22,23)20-7-8-24-11-14(20)10-15(21)16-5-6-19-13(3)17-12(2)18-19/h14H,4-11H2,1-3H3,(H,16,21)
• InChIKey: SEGSOKBJTZTBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-[4-(propane-1-sulfonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-[4-(propane-1-sulfonyl)morpholin-3-yl]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-[4-(propylsulfonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.133935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78132606
• LogD (pH = 7.4): -0.7804056
• Log P: -0.78039384
• 摩尔折射率: 104.7359 cm^3
• 极化性: 36.655434 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.39
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 7