3-(dimethyl-1,2-oxazol-4-yl)-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

• ChemBase编号: 668398
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(onc1C)C)NC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(Nc1c(C)noc1C)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C15H17N3O3/c1-8-13(9(2)21-18-8)16-15(20)17-14-11-6-4-3-5-10(11)7-12(14)19/h3-6,12,14,19H,7H2,1-2H3,(H2,16,17,20)/t12-,14+/m0/s1
• InChIKey: BIIVUMSRHPEBNX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

理论计算性质

JChem

• Acid pKa: 10.76537
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9903412
• LogD (pH = 7.4): 0.9901793
• Log P: 0.99035734
• 摩尔折射率: 79.2325 cm^3
• 极化性: 29.058762 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.09
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 2