4-methyl-2-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol

• ChemBase编号: 381175
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c1(CN(Cc2c3c(nccc3)ccc2)C)c(ccc(c1)C)O
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cc(C)ccc1O
• InChI: InChI=1S/C19H20N2O/c1-14-8-9-19(22)16(11-14)13-21(2)12-15-5-3-7-18-17(15)6-4-10-20-18/h3-11,22H,12-13H2,1-2H3
• InChIKey: DILNJGSIRUGYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 4-methyl-2-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol
• 别名: 4-methyl-2-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.611228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6628525
• LogD (pH = 7.4): 2.0382264
• Log P: 3.079448
• 摩尔折射率: 90.1567 cm^3
• 极化性: 36.05186 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -2.66
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4