1-(5-chloro-2-methoxyphenyl)-3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea

• ChemBase编号: 831847
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: C(=O)(Nc1cc(ccc1OC)Cl)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1noc(c1)C1CC1)C)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-20(9-12-8-15(23-19-12)10-3-4-10)16(21)18-13-7-11(17)5-6-14(13)22-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,21)
• InChIKey: BTDLNUCHLUWWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• 别名: N'-(5-chloro-2-methoxyphenyl)-N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.692651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5649562
• LogD (pH = 7.4): 2.5649362
• Log P: 2.5649571
• 摩尔折射率: 88.5346 cm^3
• 极化性: 32.93593 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5