3-methyl-3-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 679144
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)N(Cc2cc3c(CN(C3)C)cc2)C)ccc1
• Canonical SMILES: CN1Cc2c(C1)ccc(c2)CN(C(=O)Nc1cccc(c1)N1CCOC1=O)C
• InChI: InChI=1S/C21H24N4O3/c1-23-13-16-7-6-15(10-17(16)14-23)12-24(2)20(26)22-18-4-3-5-19(11-18)25-8-9-28-21(25)27/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,22,26)
• InChIKey: ISJMAOWHEOHSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.1082535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09934791
• LogD (pH = 7.4): 1.8078226
• Log P: 2.2914026
• 摩尔折射率: 108.7345 cm^3
• 极化性: 40.774937 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4