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

• ChemBase编号: 756192
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: c1(CN(CC(=O)OCC)C)c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: CCOC(=O)CN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C22H36N2O4/c1-4-27-22(26)16-23(2)14-18-10-8-9-13-21(18)28-17-20(25)15-24(3)19-11-6-5-7-12-19/h8-10,13,19-20,25H,4-7,11-12,14-17H2,1-3H3
• InChIKey: SRLBBHOHUQMVAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9035799
• LogD (pH = 7.4): 0.58255213
• Log P: 2.9252367
• 摩尔折射率: 111.662 cm^3
• 极化性: 44.174023 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -2.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10