2-acetamido-N-[3-(3-ethylphenoxy)propyl]-N,3-dimethylbutanamide

• ChemBase编号: 775188
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(C(NC(=O)C)C(C)C)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C(C(C)C)NC(=O)C)C
• InChI: InChI=1S/C19H30N2O3/c1-6-16-9-7-10-17(13-16)24-12-8-11-21(5)19(23)18(14(2)3)20-15(4)22/h7,9-10,13-14,18H,6,8,11-12H2,1-5H3,(H,20,22)
• InChIKey: LBGXVCFKJISPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[3-(3-ethylphenoxy)propyl]-N,3-dimethylbutanamide
• IUPAC传统名: 2-acetamido-N-[3-(3-ethylphenoxy)propyl]-N,3-dimethylbutanamide
• 别名: 2-(acetylamino)-N-[3-(3-ethylphenoxy)propyl]-N,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 12.782596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4300394
• LogD (pH = 7.4): 2.4300377
• Log P: 2.4300394
• 摩尔折射率: 95.6121 cm^3
• 极化性: 37.28396 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: 3.71
• LOG S: -4.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9