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

• ChemBase编号: 601752
• 分子式: C23H40N2O3
• 平均质量: 392.5753
• 单一同位素质量: 392.30389315
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNC1CCCCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC1CCCCCCC1)O)CC
• InChI: InChI=1S/C23H40N2O3/c1-4-25(5-2)17-21(26)18-28-22-14-13-19(15-23(22)27-3)16-24-20-11-9-7-6-8-10-12-20/h13-15,20-21,24,26H,4-12,16-18H2,1-3H3
• InChIKey: KZFAFKGDOREWGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5193393
• LogD (pH = 7.4): -0.32586855
• Log P: 4.0065856
• 摩尔折射率: 115.9274 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.65
• LOG S: -2.82
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7