4-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 558100
• 分子式: C15H19NOS
• 平均质量: 261.38246
• 单一同位素质量: 261.11873523
• SMILES: c1(CN(C(c2sccc2)C)C)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN(C(c1cccs1)C)C)O
• InChI: InChI=1S/C15H19NOS/c1-11-6-7-14(17)13(9-11)10-16(3)12(2)15-5-4-8-18-15/h4-9,12,17H,10H2,1-3H3
• InChIKey: ULPURDABWIVJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 4-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenol
• 别名: 4-methyl-2-({methyl[1-(2-thienyl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.567309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9082231
• LogD (pH = 7.4): 2.4038482
• Log P: 3.4001775
• 摩尔折射率: 77.5441 cm^3
• 极化性: 29.833174 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -2.49
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4