3,3-dimethyl-1-{4-[4-(1,3-oxazol-5-yl)phenyl]phenyl}urea

• ChemBase编号: 778195
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: C(=O)(Nc1ccc(c2ccc(c3ocnc3)cc2)cc1)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1ccc(cc1)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C18H17N3O2/c1-21(2)18(22)20-16-9-7-14(8-10-16)13-3-5-15(6-4-13)17-11-19-12-23-17/h3-12H,1-2H3,(H,20,22)
• InChIKey: KIYITVIQDWMBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{4-[4-(1,3-oxazol-5-yl)phenyl]phenyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{4-[4-(1,3-oxazol-5-yl)phenyl]phenyl}urea
• 别名: N,N-dimethyl-N'-[4'-(1,3-oxazol-5-yl)biphenyl-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.424512
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4810998
• LogD (pH = 7.4): 2.4811056
• Log P: 2.481106
• 摩尔折射率: 90.2504 cm^3
• 极化性: 36.105164 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.66
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3