1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 606884
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)CCC2)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)17-10-16(20-23-17)11-21(3)18(22)19-15-8-7-13-5-4-6-14(13)9-15/h7-10,12H,4-6,11H2,1-3H3,(H,19,22)
• InChIKey: PZGKXCQQPDKEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• 别名: N'-(2,3-dihydro-1H-inden-5-yl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.727347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5899944
• LogD (pH = 7.4): 3.5899951
• Log P: 3.5899954
• 摩尔折射率: 91.95 cm^3
• 极化性: 33.847404 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4