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

• ChemBase编号: 713062
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(csc1C)c1cc(NC(=O)N(Cc2cc(no2)C(C)C)C)ccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)17-9-16(25-22-17)10-23(4)19(24)21-15-7-5-6-14(8-15)18-11-26-13(3)20-18/h5-9,11-12H,10H2,1-4H3,(H,21,24)
• InChIKey: JICIHSCHTVDVPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.174168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5231395
• LogD (pH = 7.4): 3.5236013
• Log P: 3.523608
• 摩尔折射率: 103.5294 cm^3
• 极化性: 39.683205 Å^3
• 极化表面积: 71.26 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: 2.57
• LOG S: -4.1
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5