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

• ChemBase编号: 816762
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)C(=O)OC2)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C17H19N3O4/c1-10(2)15-7-13(19-24-15)8-20(3)17(22)18-12-5-4-11-9-23-16(21)14(11)6-12/h4-7,10H,8-9H2,1-3H3,(H,18,22)
• InChIKey: FZIJEDUIOQOELU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.966311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.137013
• LogD (pH = 7.4): 2.137013
• Log P: 2.137014
• 摩尔折射率: 89.6487 cm^3
• 极化性: 32.95176 Å^3
• 极化表面积: 84.67 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: 1.05
• LOG S: -2.5
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4