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

• ChemBase编号: 444252
• 分子式: C23H40N2O3
• 平均质量: 392.5753
• 单一同位素质量: 392.30389315
• SMILES: N(CC(COc1c(cc(CNC2CCCCCCC2)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNC2CCCCCCC2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H40N2O3/c1-18(2)25(3)16-21(26)17-28-22-13-12-19(14-23(22)27-4)15-24-20-10-8-6-5-7-9-11-20/h12-14,18,20-21,24,26H,5-11,15-17H2,1-4H3
• InChIKey: QFLHEPOHBJNOEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.462468
• LogD (pH = 7.4): -0.2739613
• Log P: 4.0663524
• 摩尔折射率: 115.5976 cm^3
• 极化性: 45.9368 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.43
• LOG S: -3.1
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8