ethyl 2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl](methyl)amino}acetate

• ChemBase编号: 383120
• 分子式: C23H38N2O5
• 平均质量: 422.55822
• 单一同位素质量: 422.27807233
• SMILES: N(CC(COc1c(cc(CN(CC(=O)OCC)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C23H38N2O5/c1-5-29-23(27)16-24(2)14-18-11-12-21(22(13-18)28-4)30-17-20(26)15-25(3)19-9-7-6-8-10-19/h11-13,19-20,26H,5-10,14-17H2,1-4H3
• InChIKey: DXFGDTWKEHZSBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3305088
• LogD (pH = 7.4): 0.41352195
• Log P: 2.7675655
• 摩尔折射率: 118.1252 cm^3
• 极化性: 46.696537 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 3.52
• LOG S: -2.63
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 10