4-(6-methoxypyridin-2-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 671583
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN(Cc1sccc1)C
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN(Cc1cccs1)C)O
• InChI: InChI=1S/C19H20N2O2S/c1-21(13-16-5-4-10-24-16)12-15-11-14(8-9-18(15)22)17-6-3-7-19(20-17)23-2/h3-11,22H,12-13H2,1-2H3
• InChIKey: ZXNGMQWDFJYLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-2-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 4-(6-methoxypyridin-2-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenol
• 别名: 4-(6-methoxy-2-pyridinyl)-2-{[methyl(2-thienylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.8436947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4439497
• LogD (pH = 7.4): 3.022638
• Log P: 3.4217126
• 摩尔折射率: 97.4681 cm^3
• 极化性: 38.806255 Å^3
• 极化表面积: 45.59 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: 3.54
• LOG S: -3.77
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5