1-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 550338
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1cn(cc1)CCN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CCn1ccnc1)C
• InChI: InChI=1S/C21H34N4O3/c1-17(2)24(4)14-19(26)15-28-20-7-6-18(12-21(20)27-5)13-23(3)10-11-25-9-8-22-16-25/h6-9,12,16-17,19,26H,10-11,13-15H2,1-5H3
• InChIKey: GAVBEHUEPLDGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6016545
• LogD (pH = 7.4): -1.2246804
• Log P: 1.6679195
• 摩尔折射率: 112.6166 cm^3
• 极化性: 43.77681 Å^3
• 极化表面积: 62.99 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: 1
• Log P: 1.75
• LOG S: -1.51
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10