N-[2-(2,5-dimethylphenoxy)ethyl]-4-acetamido-N-methylbutanamide

• ChemBase编号: 819778
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N(CCOc1c(ccc(c1)C)C)C)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C17H26N2O3/c1-13-7-8-14(2)16(12-13)22-11-10-19(4)17(21)6-5-9-18-15(3)20/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,20)
• InChIKey: ITHSMQNTNYUJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-4-acetamido-N-methylbutanamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-4-acetamido-N-methylbutanamide
• 别名: 4-(acetylamino)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.62356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5083468
• LogD (pH = 7.4): 1.5083469
• Log P: 1.5083469
• 摩尔折射率: 87.1518 cm^3
• 极化性: 33.528393 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.49
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8