3-(2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 354893
• 分子式: C23H37N3O5
• 平均质量: 435.55698
• 单一同位素质量: 435.2733213
• SMILES: C1(=O)N(CCO1)CCNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCOC2=O)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H37N3O5/c1-25(19-6-4-3-5-7-19)16-20(27)17-31-21-9-8-18(14-22(21)29-2)15-24-10-11-26-12-13-30-23(26)28/h8-9,14,19-20,24,27H,3-7,10-13,15-17H2,1-2H3
• InChIKey: GESCTOBBSCDJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxybenzyl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.07943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2778053
• LogD (pH = 7.4): -1.596404
• Log P: 2.0971372
• 摩尔折射率: 119.1731 cm^3
• 极化性: 47.114693 Å^3
• 极化表面积: 83.5 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: 7
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.24
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 11