N-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}acetamide

• ChemBase编号: 656426
• 分子式: C19H31N3O4S
• 平均质量: 397.53214
• 单一同位素质量: 397.20352749
• SMILES: N1(CC(COc2c(cc(cc2)CNCCNC(=O)C)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCNC(=O)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H31N3O4S/c1-15(23)21-6-5-20-12-16-3-4-18(19(11-16)25-2)26-14-17(24)13-22-7-9-27-10-8-22/h3-4,11,17,20,24H,5-10,12-14H2,1-2H3,(H,21,23)
• InChIKey: XEVBIQIVJIOYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057264
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.151158
• LogD (pH = 7.4): -1.844172
• Log P: -0.012416745
• 摩尔折射率: 108.9677 cm^3
• 极化性: 42.84332 Å^3
• 极化表面积: 83.06 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: 0.54
• LOG S: -1.14
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 10