4-(2,5-dimethoxyphenyl)-2-({[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)phenol

• ChemBase编号: 488372
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c12N(CCCc1cc(cc2)CNCc1cc(c2c(ccc(c2)OC)OC)ccc1O)C
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CNCc1ccc2c(c1)CCCN2C)O)OC
• InChI: InChI=1S/C26H30N2O3/c1-28-12-4-5-20-13-18(6-9-24(20)28)16-27-17-21-14-19(7-10-25(21)29)23-15-22(30-2)8-11-26(23)31-3/h6-11,13-15,27,29H,4-5,12,16-17H2,1-3H3
• InChIKey: YATAWUZWKASRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-({[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-({[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino}methyl)phenol
• 别名: 2',5'-dimethoxy-3-({[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]amino}methyl)-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.027869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7569206
• LogD (pH = 7.4): 3.136705
• Log P: 3.7735846
• 摩尔折射率: 126.3013 cm^3
• 极化性: 49.457027 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -5.41
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5