1-[2-methoxy-5-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 767632
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(n(ccn1)C)CN(Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C23H38N4O3/c1-17(2)26(6)14-20(28)16-30-22-12-19(8-9-21(22)29-7)13-27(18(3)4)15-23-24-10-11-25(23)5/h8-12,17-18,20,28H,13-16H2,1-7H3
• InChIKey: VWSGTIBIQQWDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[5-({isopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[5-({isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3576047
• LogD (pH = 7.4): 0.4066425
• Log P: 2.4372213
• 摩尔折射率: 121.6346 cm^3
• 极化性: 47.4585 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: 2.2
• LOG S: -3.74
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9