2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 710891
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CSCc1cc(cc(c1)C)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CSCc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H29NO3S/c1-15-8-16(2)10-17(9-15)11-24-12-18(22)20(3)13-19(14-21)4-6-23-7-5-19/h8-10,21H,4-7,11-14H2,1-3H3
• InChIKey: ZVIHOGNFBVPAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-[(3,5-dimethylbenzyl)thio]-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.197193
• LogD (pH = 7.4): 2.197193
• Log P: 2.197193
• 摩尔折射率: 100.95 cm^3
• 极化性: 38.968166 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.7
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7