1-(diethylamino)-3-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 779559
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(Cc1c(cncc1)C)C)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1ccncc1C)C)O)CC
• InChI: InChI=1S/C23H35N3O3/c1-6-26(7-2)16-21(27)17-29-23-12-19(8-9-22(23)28-5)14-25(4)15-20-10-11-24-13-18(20)3/h8-13,21,27H,6-7,14-17H2,1-5H3
• InChIKey: PQWTWLSDMZUNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0693626
• LogD (pH = 7.4): 0.15598266
• Log P: 2.7214477
• 摩尔折射率: 118.5028 cm^3
• 极化性: 46.069714 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.77
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8