N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(propan-2-yloxy)propanamide

• ChemBase编号: 556661
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: C(=O)(C(OC(C)C)C)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)C(OC(C)C)C)C
• InChI: InChI=1S/C17H27NO3/c1-6-15-7-9-16(10-8-15)20-12-11-18(5)17(19)14(4)21-13(2)3/h7-10,13-14H,6,11-12H2,1-5H3
• InChIKey: BCXHPVBFLJOHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(propan-2-yloxy)propanamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-2-isopropoxy-N-methylpropanamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-2-isopropoxy-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1871293
• LogD (pH = 7.4): 3.1871293
• Log P: 3.1871293
• 摩尔折射率: 84.5684 cm^3
• 极化性: 33.08257 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.92
• LOG S: -4.69
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8