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

• ChemBase编号: 343021
• 分子式: C24H43N3O4
• 平均质量: 437.61592
• 单一同位素质量: 437.32535687
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCCCCN1CCOCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCCCCN1CCOCC1)O)CC
• InChI: InChI=1S/C24H43N3O4/c1-4-26(5-2)19-22(28)20-31-23-10-9-21(17-24(23)29-3)18-25-11-7-6-8-12-27-13-15-30-16-14-27/h9-10,17,22,25,28H,4-8,11-16,18-20H2,1-3H3
• InChIKey: SOYBIPQUXUYJCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079099
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.567956
• LogD (pH = 7.4): -2.4481635
• Log P: 2.1402128
• 摩尔折射率: 126.9158 cm^3
• 极化性: 49.98948 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.56
• LOG S: -1.11
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 12