1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 319842
• 分子式: C16H20N6O5
• 平均质量: 376.3672
• 单一同位素质量: 376.14951777
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1cc(OCC(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20N6O5/c23-14(22-4-6-26-7-5-22)10-27-12-3-1-2-11(8-12)18-15(24)17-9-13-19-16(25)21-20-13/h1-3,8H,4-7,9-10H2,(H2,17,18,24)(H2,19,20,21,25)
• InChIKey: LITZSXAXRDPQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N'-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.412994
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.015712
• LogD (pH = 7.4): -1.0522916
• Log P: -1.0152216
• 摩尔折射率: 94.3388 cm^3
• 极化性: 35.460938 Å^3
• 极化表面积: 133.39 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: 6
• 质子供体: 4
• Log P: -1.41
• LOG S: -2.05
• 极化表面积: 141.44 Å^2
• 可自由旋转的化学键: 6