1-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 716128
• 分子式: C20H32N4O4S
• 平均质量: 424.55748
• 单一同位素质量: 424.21442652
• SMILES: C1(=O)N(CCN1)CCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCNC2=O)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H32N4O4S/c1-27-19-12-16(13-21-4-6-24-7-5-22-20(24)26)2-3-18(19)28-15-17(25)14-23-8-10-29-11-9-23/h2-3,12,17,21,25H,4-11,13-15H2,1H3,(H,22,26)
• InChIKey: GSYONQHJFQRSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}imidazolidin-2-one
• 别名: 1-[2-({4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)ethyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.502627
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.221375
• LogD (pH = 7.4): -1.9252951
• Log P: -0.07013509
• 摩尔折射率: 115.4688 cm^3
• 极化性: 45.103546 Å^3
• 极化表面积: 86.3 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: 6
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.54
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 10