1-(azepan-1-yl)-3-[2-methoxy-4-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 493237
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c(C)cccc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCc2ccccc2C)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C25H36N2O3/c1-20-9-5-6-10-22(20)17-26-16-21-11-12-24(25(15-21)29-2)30-19-23(28)18-27-13-7-3-4-8-14-27/h5-6,9-12,15,23,26,28H,3-4,7-8,13-14,16-19H2,1-2H3
• InChIKey: POPOTNAWWUZTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[2-methoxy-4-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[2-methoxy-4-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azepanyl)-3-(2-methoxy-4-{[(2-methylbenzyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1764183
• LogD (pH = 7.4): 0.80419284
• Log P: 4.137391
• 摩尔折射率: 122.6108 cm^3
• 极化性: 48.09343 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -3.62
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9