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

• ChemBase编号: 551947
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N(CC(COc1c(cc(cc1)CNCCCC)OC)O)(C(C)C)C
• Canonical SMILES: CCCCNCc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C19H34N2O3/c1-6-7-10-20-12-16-8-9-18(19(11-16)23-5)24-14-17(22)13-21(4)15(2)3/h8-9,11,15,17,20,22H,6-7,10,12-14H2,1-5H3
• InChIKey: ZYSXTOLCVMNHMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0791235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.805892
• LogD (pH = 7.4): -1.4031332
• Log P: 2.7018437
• 摩尔折射率: 99.255 cm^3
• 极化性: 39.294132 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.0
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8