N-[2-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)ethyl]acetamide

• ChemBase编号: 531005
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(c(cc(cc1)CNCCNC(=O)C)OC)OC(CC)C
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CNCCNC(=O)C)C
• InChI: InChI=1S/C16H26N2O3/c1-5-12(2)21-15-7-6-14(10-16(15)20-4)11-17-8-9-18-13(3)19/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,18,19)
• InChIKey: UUIIIMAAXAMKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[3-methoxy-4-(sec-butoxy)phenyl]methyl}amino)ethyl]acetamide
• 别名: N-{2-[(4-sec-butoxy-3-methoxybenzyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.372233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3969818
• LogD (pH = 7.4): 0.19722486
• Log P: 1.5340203
• 摩尔折射率: 83.3174 cm^3
• 极化性: 32.827053 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.98
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9