3-(2-methoxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 542963
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)N(Cc2sc(cc2)C)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)N1CCOC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C19H23N3O4S/c1-14-6-7-17(27-14)13-21(8-10-25-2)18(23)20-15-4-3-5-16(12-15)22-9-11-26-19(22)24/h3-7,12H,8-11,13H2,1-2H3,(H,20,23)
• InChIKey: DJVJGRMJHARPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.068526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1105452
• LogD (pH = 7.4): 3.1105442
• Log P: 3.1105452
• 摩尔折射率: 104.6269 cm^3
• 极化性: 39.308865 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.51
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7