1-[4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 358691
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N(CC(COc1c(cc(CN(Cc2ncc(cc2)CC)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C24H37N3O3/c1-7-19-8-10-21(25-13-19)15-26(4)14-20-9-11-23(24(12-20)29-6)30-17-22(28)16-27(5)18(2)3/h8-13,18,22,28H,7,14-17H2,1-6H3
• InChIKey: VTTXERGMIROCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5205908
• LogD (pH = 7.4): 1.2991381
• Log P: 3.3072553
• 摩尔折射率: 122.2518 cm^3
• 极化性: 47.913486 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: 3.04
• LOG S: -2.69
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9