N-ethyl-2-methoxy-N-[2-(3-methylphenoxy)ethyl]butanamide

• ChemBase编号: 823915
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: C(=O)(N(CCOc1cc(ccc1)C)CC)C(OC)CC
• Canonical SMILES: CCC(C(=O)N(CCOc1cccc(c1)C)CC)OC
• InChI: InChI=1S/C16H25NO3/c1-5-15(19-4)16(18)17(6-2)10-11-20-14-9-7-8-13(3)12-14/h7-9,12,15H,5-6,10-11H2,1-4H3
• InChIKey: VFWRQXSFURUUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methoxy-N-[2-(3-methylphenoxy)ethyl]butanamide
• IUPAC传统名: N-ethyl-2-methoxy-N-[2-(3-methylphenoxy)ethyl]butanamide
• 别名: N-ethyl-2-methoxy-N-[2-(3-methylphenoxy)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.848508
• LogD (pH = 7.4): 2.848508
• Log P: 2.848508
• 摩尔折射率: 80.0726 cm^3
• 极化性: 31.242613 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: 3.61
• LOG S: -4.32
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8