1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 561842
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCCN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCCN1CCCC1
• InChI: InChI=1S/C26H39N3O3/c1-28(19-22-9-4-3-5-10-22)20-24(30)21-32-26-17-23(11-12-25(26)31-2)18-27-13-8-16-29-14-6-7-15-29/h3-5,9-12,17,24,27,30H,6-8,13-16,18-21H2,1-2H3
• InChIKey: NSBBUMHSJFXOQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.8572617
• LogD (pH = 7.4): -1.6886034
• Log P: 2.8134365
• 摩尔折射率: 131.2521 cm^3
• 极化性: 51.540802 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 3.54
• LOG S: -2.15
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 13