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

• ChemBase编号: 526604
• 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)CNCCc1ncccc1C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1ncccc1C)O)CC
• InChI: InChI=1S/C23H35N3O3/c1-5-26(6-2)16-20(27)17-29-22-10-9-19(14-23(22)28-4)15-24-13-11-21-18(3)8-7-12-25-21/h7-10,12,14,20,24,27H,5-6,11,13,15-17H2,1-4H3
• InChIKey: LPTLYLBXDBKETB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.829769
• LogD (pH = 7.4): -1.1185409
• Log P: 2.6568842
• 摩尔折射率: 117.3853 cm^3
• 极化性: 45.995472 Å^3
• 极化表面积: 66.85 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: 2
• Log P: 2.55
• LOG S: -2.88
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9