2-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol

• ChemBase编号: 372871
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c(c2cc(c(cc2)O)CNCCc2cc(c(cc2)OC)OC)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCCc1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C23H26N2O4/c1-27-21-10-7-16(13-22(21)28-2)11-12-24-15-18-14-17(8-9-20(18)26)19-5-4-6-23(25-19)29-3/h4-10,13-14,24,26H,11-12,15H2,1-3H3
• InChIKey: BACCJHBQIDKPIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.696042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2017626
• LogD (pH = 7.4): 2.597591
• Log P: 3.038632
• 摩尔折射率: 112.9649 cm^3
• 极化性: 45.116425 Å^3
• 极化表面积: 72.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.14
• 极化表面积: 72.84 Å^2
• 可自由旋转的化学键: 6