1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 614686
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCc1ncccc1C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCc1ncccc1C
• InChI: InChI=1S/C26H39N3O3/c1-21-9-8-13-28-24(21)12-14-27-18-22-10-11-25(31-2)26(17-22)32-20-23(30)19-29-15-6-4-3-5-7-16-29/h8-11,13,17,23,27,30H,3-7,12,14-16,18-20H2,1-2H3
• InChIKey: DXBSBFKROAQZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8479493
• LogD (pH = 7.4): -0.2242891
• Log P: 3.682772
• 摩尔折射率: 129.2321 cm^3
• 极化性: 50.794094 Å^3
• 极化表面积: 66.85 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: 2
• Log P: 3.81
• LOG S: -3.75
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10