1-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea

• ChemBase编号: 851126
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCc1nc3n(c1)CCS3)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H17N5O3S/c1-2-21-12-4-3-10(7-13(12)24-16(21)23)18-14(22)17-8-11-9-20-5-6-25-15(20)19-11/h3-4,7,9H,2,5-6,8H2,1H3,(H2,17,18,22)
• InChIKey: JTJVGQROGPIXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• IUPAC传统名: 1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.14605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.430779
• LogD (pH = 7.4): 1.4721925
• Log P: 1.4727494
• 摩尔折射率: 94.9734 cm^3
• 极化性: 35.425385 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.51
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 4