ethyl 2-{[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}acetate

• ChemBase编号: 730388
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(CN(Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C)OCC
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O)C
• InChI: InChI=1S/C23H32N2O4/c1-4-28-23(27)17-25(3)15-20-10-12-22(13-11-20)29-18-21(26)16-24(2)14-19-8-6-5-7-9-19/h5-13,21,26H,4,14-18H2,1-3H3
• InChIKey: WCXNCKLAWLULFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}acetate
• IUPAC传统名: ethyl 2-{[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}acetate
• 别名: ethyl N-(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}benzyl)-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.079033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9092628
• LogD (pH = 7.4): 1.6412257
• Log P: 2.8504393
• 摩尔折射率: 115.2604 cm^3
• 极化性: 45.288956 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -2.48
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 11