1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 547031
• 分子式: C26H44N2O4
• 平均质量: 448.63856
• 单一同位素质量: 448.3301079
• SMILES: N1(CC(COc2c(cc(CN(CCC3CCOCC3)C)cc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C26H44N2O4/c1-27(15-10-22-11-16-31-17-12-22)19-23-8-9-25(26(18-23)30-2)32-21-24(29)20-28-13-6-4-3-5-7-14-28/h8-9,18,22,24,29H,3-7,10-17,19-21H2,1-2H3
• InChIKey: VZIDTJQUTJGPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-4-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1159358
• LogD (pH = 7.4): -0.24285895
• Log P: 3.5155149
• 摩尔折射率: 130.8242 cm^3
• 极化性: 51.41795 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -2.76
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10