1-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)-3-ethylurea

• ChemBase编号: 633004
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: N1(Cc2cnc(Cl)cc2)CC(OCC1)CCNC(=O)NCC
• Canonical SMILES: CCNC(=O)NCCC1OCCN(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C15H23ClN4O2/c1-2-17-15(21)18-6-5-13-11-20(7-8-22-13)10-12-3-4-14(16)19-9-12/h3-4,9,13H,2,5-8,10-11H2,1H3,(H2,17,18,21)
• InChIKey: CSDWSBAJFNQKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)-3-ethylurea
• IUPAC传统名: 1-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)-3-ethylurea
• 别名: N-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.886952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30939773
• LogD (pH = 7.4): 0.68358064
• Log P: 0.6912196
• 摩尔折射率: 87.6356 cm^3
• 极化性: 33.640377 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.96
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6