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

• ChemBase编号: 712811
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: n1(c(ncc1)C)CCNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCn1ccnc1C
• InChI: InChI=1S/C25H34N4O3/c1-20-27-12-14-29(20)13-11-26-16-22-9-10-24(31-3)25(15-22)32-19-23(30)18-28(2)17-21-7-5-4-6-8-21/h4-10,12,14-15,23,26,30H,11,13,16-19H2,1-3H3
• InChIKey: SJYKJHBPDGFLRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4746323
• LogD (pH = 7.4): -0.54381436
• Log P: 2.3590264
• 摩尔折射率: 127.2078 cm^3
• 极化性: 49.612072 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.25
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 12