N-[3-(2,6-dimethylphenoxy)propyl]-4-acetamido-N-methylbutanamide

• ChemBase编号: 512068
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N(CCCOc1c(cccc1C)C)C)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C18H28N2O3/c1-14-8-5-9-15(2)18(14)23-13-7-12-20(4)17(22)10-6-11-19-16(3)21/h5,8-9H,6-7,10-13H2,1-4H3,(H,19,21)
• InChIKey: MKKBNDMYVTYMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-4-acetamido-N-methylbutanamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-4-acetamido-N-methylbutanamide
• 别名: 4-(acetylamino)-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.822892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5683064
• LogD (pH = 7.4): 1.5683067
• Log P: 1.5683067
• 摩尔折射率: 92.0172 cm^3
• 极化性: 35.369305 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: 2.79
• LOG S: -3.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9