2-[(4-methoxy-4-methylpentan-2-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 780051
• 分子式: C11H26N2O3S
• 平均质量: 266.40074
• 单一同位素质量: 266.1664137
• SMILES: S(=O)(=O)(N(C)C)CCNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCCS(=O)(=O)N(C)C)C)(C)C
• InChI: InChI=1S/C11H26N2O3S/c1-10(9-11(2,3)16-6)12-7-8-17(14,15)13(4)5/h10,12H,7-9H2,1-6H3
• InChIKey: SPQVBMLZLFHLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxy-4-methylpentan-2-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[(4-methoxy-4-methylpentan-2-yl)amino]-N,N-dimethylethanesulfonamide
• 别名: 2-[(3-methoxy-1,3-dimethylbutyl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2436345
• LogD (pH = 7.4): -1.8274992
• Log P: -0.17340064
• 摩尔折射率: 70.0932 cm^3
• 极化性: 28.539059 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7