3-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 596703
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N(Cc2noc3c2CCCC3)C)cccc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C19H22N4O4/c1-22(12-15-13-6-2-5-9-17(13)27-21-15)18(24)20-14-7-3-4-8-16(14)23-10-11-26-19(23)25/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,20,24)
• InChIKey: WOZSHQOQPYDUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N-methyl-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.139704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2611425
• LogD (pH = 7.4): 2.261136
• Log P: 2.2611437
• 摩尔折射率: 100.0707 cm^3
• 极化性: 36.99938 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4