1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 440720
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O4/c1-11(2)15-9-13(19-24-15)10-20(3)17(21)18-12-4-5-14-16(8-12)23-7-6-22-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,21)
• InChIKey: OIQYDBHYQYRWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• 别名: N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.544131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0954413
• LogD (pH = 7.4): 2.095442
• Log P: 2.0954423
• 摩尔折射率: 90.0262 cm^3
• 极化性: 33.56578 Å^3
• 极化表面积: 76.83 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: 2.03
• LOG S: -3.35
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4