1-(diethylamino)-3-[2-methoxy-4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 740476
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCCOc1cnccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCCOc1cccnc1)O)CC
• InChI: InChI=1S/C23H35N3O4/c1-4-26(5-2)17-20(27)18-30-22-10-9-19(14-23(22)28-3)15-24-12-7-13-29-21-8-6-11-25-16-21/h6,8-11,14,16,20,24,27H,4-5,7,12-13,15,17-18H2,1-3H3
• InChIKey: WHKYTTGICPOEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079087
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7076
• LogD (pH = 7.4): -1.9216292
• Log P: 1.8045145
• 摩尔折射率: 118.9719 cm^3
• 极化性: 46.82272 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.15
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11