1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 688671
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCN1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCN1CCOCC1
• InChI: InChI=1S/C25H37N3O4/c1-27(18-21-6-4-3-5-7-21)19-23(29)20-32-25-16-22(8-9-24(25)30-2)17-26-10-11-28-12-14-31-15-13-28/h3-9,16,23,26,29H,10-15,17-20H2,1-2H3
• InChIKey: WFNPIJXHQXASHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0788555
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9240613
• LogD (pH = 7.4): -0.7735395
• Log P: 2.129179
• 摩尔折射率: 127.9202 cm^3
• 极化性: 50.375946 Å^3
• 极化表面积: 66.43 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: 2.67
• LOG S: -1.0
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 12