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

• ChemBase编号: 777836
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N(CC(COc1c(cc(CN(C)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(C)C
• InChI: InChI=1S/C17H30N2O3/c1-13(2)19(5)11-15(20)12-22-16-8-7-14(10-18(3)4)9-17(16)21-6/h7-9,13,15,20H,10-12H2,1-6H3
• InChIKey: ZBICBUIYMIRSSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.494736
• LogD (pH = 7.4): -1.3083991
• Log P: 1.7609926
• 摩尔折射率: 90.6761 cm^3
• 极化性: 35.607647 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -0.7
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6