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

• ChemBase编号: 514802
• 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)CNCc2cc(ccc2)C)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCc2cccc(c2)C)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C25H36N2O3/c1-20-8-7-9-21(14-20)16-26-17-22-10-11-24(25(15-22)29-2)30-19-23(28)18-27-12-5-3-4-6-13-27/h7-11,14-15,23,26,28H,3-6,12-13,16-19H2,1-2H3
• InChIKey: FGTKHRUFFBCOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azepanyl)-3-(2-methoxy-4-{[(3-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): -2.1625361
• LogD (pH = 7.4): 0.83778197
• Log P: 4.137391
• 摩尔折射率: 122.6108 cm^3
• 极化性: 48.093204 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: 3.86
• LOG S: -3.88
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9