N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methanesulfonyl-N-methylbenzamide

• ChemBase编号: 695674
• 分子式: C16H23NO5S
• 平均质量: 341.42252
• 单一同位素质量: 341.12969384
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC2(CO)CCOCC2)C)cc1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H23NO5S/c1-17(11-16(12-18)7-9-22-10-8-16)15(19)13-3-5-14(6-4-13)23(2,20)21/h3-6,18H,7-12H2,1-2H3
• InChIKey: QQPQFSRMLKNRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methanesulfonyl-N-methylbenzamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methanesulfonyl-N-methylbenzamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-4-(methylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.062579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36943683
• LogD (pH = 7.4): -0.36943668
• Log P: -0.36943668
• 摩尔折射率: 88.3997 cm^3
• 极化性: 34.51638 Å^3
• 极化表面积: 83.91 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: 1
• Log P: -1.22
• LOG S: -0.65
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5