1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 845575
• 分子式: C25H43N3O4
• 平均质量: 449.62662
• 单一同位素质量: 449.32535687
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCCN1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCCN1CCOCC1
• InChI: InChI=1S/C25H43N3O4/c1-30-24-9-8-22(19-26-10-7-13-27-14-16-31-17-15-27)18-25(24)32-21-23(29)20-28-11-5-3-2-4-6-12-28/h8-9,18,23,26,29H,2-7,10-17,19-21H2,1H3
• InChIKey: ACLYADCTBQAJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0791235
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.0402036
• LogD (pH = 7.4): -1.9948055
• Log P: 2.204169
• 摩尔折射率: 129.517 cm^3
• 极化性: 51.102097 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.35
• LOG S: -1.39
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 11