1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 419247
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1(c(ncc1)C)CCCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCCn1ccnc1C)O)CC
• InChI: InChI=1S/C22H36N4O3/c1-5-25(6-2)16-20(27)17-29-21-9-8-19(14-22(21)28-4)15-23-10-7-12-26-13-11-24-18(26)3/h8-9,11,13-14,20,23,27H,5-7,10,12,15-17H2,1-4H3
• InChIKey: UTYIMDUWFCVGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methylimidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.092863
• LogD (pH = 7.4): -2.8053102
• Log P: 1.408129
• 摩尔折射率: 116.9578 cm^3
• 极化性: 45.54104 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.09
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10