2,2-bis(hydroxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}butanamide

• ChemBase编号: 634146
• 分子式: C16H25NO3S
• 平均质量: 311.4396
• 单一同位素质量: 311.15551467
• SMILES: C(=O)(C(CO)(CO)CC)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CCC(C(=O)N(CCSc1ccc(cc1)C)C)(CO)CO
• InChI: InChI=1S/C16H25NO3S/c1-4-16(11-18,12-19)15(20)17(3)9-10-21-14-7-5-13(2)6-8-14/h5-8,18-19H,4,9-12H2,1-3H3
• InChIKey: BZJPLFLWRFWSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-bis(hydroxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}butanamide
• IUPAC传统名: 2,2-bis(hydroxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}butanamide
• 别名: 2,2-bis(hydroxymethyl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.539873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7833005
• LogD (pH = 7.4): 1.7833005
• Log P: 1.7833005
• 摩尔折射率: 88.2044 cm^3
• 极化性: 34.15767 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.45
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8