1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 780795
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCCc1nc(sc1)CC)cc2)C
• Canonical SMILES: CCc1scc(n1)CCNC(=O)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C16H18N4O3S/c1-3-14-18-11(9-24-14)6-7-17-15(21)19-10-4-5-12-13(8-10)23-16(22)20(12)2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19,21)
• InChIKey: KRNBTATXGJWWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.1909685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8473629
• LogD (pH = 7.4): 1.8488648
• Log P: 1.8488847
• 摩尔折射率: 90.8823 cm^3
• 极化性: 34.056484 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.03
• LOG S: -3.46
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 5