2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol

• ChemBase编号: 474162
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(c2nc(OC)ccc2)ccc1O
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C23H23N3O2/c1-28-23-8-4-7-20(26-23)16-9-10-22(27)18(13-16)14-24-12-11-17-15-25-21-6-3-2-5-19(17)21/h2-10,13,15,24-25,27H,11-12,14H2,1H3
• InChIKey: GXLGEZNKNLJLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• IUPAC传统名: 2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• 别名: 2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.6858974
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.61791
• LogD (pH = 7.4): 3.0127623
• Log P: 3.449722
• 摩尔折射率: 111.125 cm^3
• 极化性: 45.37791 Å^3
• 极化表面积: 70.17 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 4.14
• LOG S: -4.68
• 极化表面积: 70.17 Å^2