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

• ChemBase编号: 760223
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CN(CCc1ncccc1)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(CCc1ccccn1)C)O)CC
• InChI: InChI=1S/C23H35N3O3/c1-5-26(6-2)17-21(27)18-29-22-11-10-19(15-23(22)28-4)16-25(3)14-12-20-9-7-8-13-24-20/h7-11,13,15,21,27H,5-6,12,14,16-18H2,1-4H3
• InChIKey: MXCGQFUDWMYQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0790825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.807118
• LogD (pH = 7.4): -0.6345284
• Log P: 2.526511
• 摩尔折射率: 117.6388 cm^3
• 极化性: 46.07317 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.11
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9