1-(2,3-dihydro-1H-inden-4-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 584198
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1oc(cc1CCC)CNC(=O)Nc1c2c(CCC2)ccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C17H21N3O2/c1-2-5-13-10-14(22-20-13)11-18-17(21)19-16-9-4-7-12-6-3-8-15(12)16/h4,7,9-10H,2-3,5-6,8,11H2,1H3,(H2,18,19,21)
• InChIKey: SBVBMSLKQPJZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.63567
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3942635
• LogD (pH = 7.4): 3.3942664
• Log P: 3.3942666
• 摩尔折射率: 87.1271 cm^3
• 极化性: 32.007973 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.28
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5