(1,4-dioxan-2-ylmethyl)[(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 642057
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: S(=O)(=O)(c1ccc(CN(CC2OCCOC2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)CC1OCCOC1
• InChI: InChI=1S/C14H21NO4S/c1-15(10-13-11-18-7-8-19-13)9-12-3-5-14(6-4-12)20(2,16)17/h3-6,13H,7-11H2,1-2H3
• InChIKey: HAVHDMHCUAAIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)[(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(4-methanesulfonylphenyl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[4-(methylsulfonyl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45206755
• LogD (pH = 7.4): 0.50235546
• Log P: 0.54924226
• 摩尔折射率: 78.3925 cm^3
• 极化性: 31.393618 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 0.02
• LOG S: -0.39
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5