(2S)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-acetamido-N-methyl-4-(methylsulfanyl)butanamide

• ChemBase编号: 403546
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N(CCOc1cc(C)cc(c1)C)C)NC(=O)C
• InChI: InChI=1S/C18H28N2O3S/c1-13-10-14(2)12-16(11-13)23-8-7-20(4)18(22)17(6-9-24-5)19-15(3)21/h10-12,17H,6-9H2,1-5H3,(H,19,21)/t17-/m0/s1
• InChIKey: PPLCRNFPVMLDBJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-acetamido-N-methyl-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-acetamido-N-methyl-4-(methylsulfanyl)butanamide
• 别名: (2S)-2-(acetylamino)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.650158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2028656
• LogD (pH = 7.4): 2.2028635
• Log P: 2.2028656
• 摩尔折射率: 99.28 cm^3
• 极化性: 38.430225 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9