3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 833708
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-16(2)21-14-20(25-28-21)15-26(3)22(27)24-19-11-8-17(9-12-19)7-10-18-6-4-5-13-23-18/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3,(H,24,27)
• InChIKey: QVKOUGBYASYAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.704028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4473825
• LogD (pH = 7.4): 3.7685454
• Log P: 3.774916
• 摩尔折射率: 110.8263 cm^3
• 极化性: 41.427555 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.15
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7