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

• ChemBase编号: 508990
• 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(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCOC2=O)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C23H37N3O5/c1-29-22-15-19(16-24-9-12-26-13-14-30-23(26)28)7-8-21(22)31-18-20(27)17-25-10-5-3-2-4-6-11-25/h7-8,15,20,24,27H,2-6,9-14,16-18H2,1H3
• InChIKey: YVMNGWWWRMQHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2606897
• LogD (pH = 7.4): -1.3115705
• Log P: 2.0373702
• 摩尔折射率: 119.5029 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.1
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 10