N-[(4-methanesulfonylphenyl)methyl]-N-methylthian-4-amine

• ChemBase编号: 842534
• 分子式: C14H21NO2S2
• 平均质量: 299.45204
• 单一同位素质量: 299.10137092
• SMILES: S(=O)(=O)(c1ccc(CN(C2CCSCC2)C)cc1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H21NO2S2/c1-15(13-7-9-18-10-8-13)11-12-3-5-14(6-4-12)19(2,16)17/h3-6,13H,7-11H2,1-2H3
• InChIKey: AOWFSSXFDDVXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylphenyl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(4-methanesulfonylphenyl)methyl]-N-methylthian-4-amine
• 别名: N-methyl-N-[4-(methylsulfonyl)benzyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5558286
• LogD (pH = 7.4): 1.1440895
• Log P: 1.6076114
• 摩尔折射率: 83.0574 cm^3
• 极化性: 33.04872 Å^3
• 极化表面积: 37.38 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.53
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4