N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 766628
• 分子式: C9H16N4O3S
• 平均质量: 260.31334
• 单一同位素质量: 260.09431139
• SMILES: S(=O)(=O)(N(CCNc1oc(nn1)C1CC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C9H16N4O3S/c1-13(17(2,14)15)6-5-10-9-12-11-8(16-9)7-3-4-7/h7H,3-6H2,1-2H3,(H,10,12)
• InChIKey: WLGNXXDBOXXTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.364305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2448485
• LogD (pH = 7.4): -1.2448925
• Log P: -1.2448477
• 摩尔折射率: 64.3819 cm^3
• 极化性: 24.145676 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.23
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5