2-({ethyl[2-(morpholin-4-yl)ethyl]amino}methyl)-4-methylphenol

• ChemBase编号: 392320
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(c(ccc(c1)C)O)CN(CCN1CCOCC1)CC
• Canonical SMILES: CCN(Cc1cc(C)ccc1O)CCN1CCOCC1
• InChI: InChI=1S/C16H26N2O2/c1-3-17(6-7-18-8-10-20-11-9-18)13-15-12-14(2)4-5-16(15)19/h4-5,12,19H,3,6-11,13H2,1-2H3
• InChIKey: SXRMZUVGBXFLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({ethyl[2-(morpholin-4-yl)ethyl]amino}methyl)-4-methylphenol
• IUPAC传统名: 2-({ethyl[2-(morpholin-4-yl)ethyl]amino}methyl)-4-methylphenol
• 别名: 2-{[ethyl(2-morpholin-4-ylethyl)amino]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.617371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0777973
• LogD (pH = 7.4): 0.28481978
• Log P: 1.3317297
• 摩尔折射率: 83.465 cm^3
• 极化性: 32.287945 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.97
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6