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

• ChemBase编号: 479320
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(ccn1)C)CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1nccn1C)O)CC
• InChI: InChI=1S/C20H32N4O3/c1-5-24(6-2)14-17(25)15-27-18-8-7-16(11-19(18)26-4)12-21-13-20-22-9-10-23(20)3/h7-11,17,21,25H,5-6,12-15H2,1-4H3
• InChIKey: PCMMURMGLIFWGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.714939
• LogD (pH = 7.4): -0.8543885
• Log P: 1.2210232
• 摩尔折射率: 107.5023 cm^3
• 极化性: 41.933216 Å^3
• 极化表面积: 71.78 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: 0.5
• LOG S: -1.9
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8