N,N-dimethyl-2-(4-methylpentyl)morpholine-4-sulfonamide

• ChemBase编号: 776417
• 分子式: C12H26N2O3S
• 平均质量: 278.41144
• 单一同位素质量: 278.1664137
• SMILES: S(=O)(=O)(N1CC(OCC1)CCCC(C)C)N(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C12H26N2O3S/c1-11(2)6-5-7-12-10-14(8-9-17-12)18(15,16)13(3)4/h11-12H,5-10H2,1-4H3
• InChIKey: WTJJUHLFEOVFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-methylpentyl)morpholine-4-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-(4-methylpentyl)morpholine-4-sulfonamide
• 别名: N,N-dimethyl-2-(4-methylpentyl)-4-morpholinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.244721
• LogD (pH = 7.4): 1.2447224
• Log P: 1.2447224
• 摩尔折射率: 72.7973 cm^3
• 极化性: 29.654678 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3