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

• ChemBase编号: 634734
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOc2cnccc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCCOc2cccnc2)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C24H35N3O4/c1-29-24-15-20(16-26-11-14-30-22-7-6-10-25-17-22)8-9-23(24)31-19-21(28)18-27-12-4-2-3-5-13-27/h6-10,15,17,21,26,28H,2-5,11-14,16,18-19H2,1H3
• InChIKey: VGQLFCIRYJHIGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079027
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0451202
• LogD (pH = 7.4): -1.0068979
• Log P: 2.3258736
• 摩尔折射率: 121.3523 cm^3
• 极化性: 47.935635 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.17
• LOG S: -2.71
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11