N-methyl-N-{2-[(5-methylhex-5-en-2-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 368849
• 分子式: C11H24N2O2S
• 平均质量: 248.38546
• 单一同位素质量: 248.15584902
• SMILES: S(=O)(=O)(N(CCNC(CCC(=C)C)C)C)C
• Canonical SMILES: CC(=C)CCC(NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C11H24N2O2S/c1-10(2)6-7-11(3)12-8-9-13(4)16(5,14)15/h11-12H,1,6-9H2,2-5H3
• InChIKey: LICPUUFSAJUNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(5-methylhex-5-en-2-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[(5-methylhex-5-en-2-yl)amino]ethyl}methanesulfonamide
• 别名: N-{2-[(1,4-dimethylpent-4-en-1-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.481051
• LogD (pH = 7.4): -1.2945603
• Log P: 0.6721152
• 摩尔折射率: 67.8042 cm^3
• 极化性: 27.585018 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7