1-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 702580
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N(CC(COc1c(cc(CN(Cc2ccncc2)CC)cc1)OC)O)(C(C)C)C
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H35N3O3/c1-6-26(14-19-9-11-24-12-10-19)15-20-7-8-22(23(13-20)28-5)29-17-21(27)16-25(4)18(2)3/h7-13,18,21,27H,6,14-17H2,1-5H3
• InChIKey: AGIHVOPXVDLVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[ethyl(4-pyridinylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3076968
• LogD (pH = 7.4): -0.08098405
• Log P: 2.6246014
• 摩尔折射率: 117.8804 cm^3
• 极化性: 46.147156 Å^3
• 极化表面积: 58.06 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.92
• 极化表面积: 58.06 Å^2