3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 444304
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCc1sc(nc1C)CCC)cc2)CC
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C18H22N4O3S/c1-4-6-16-20-11(3)15(26-16)10-19-17(23)21-12-7-8-13-14(9-12)25-18(24)22(13)5-2/h7-9H,4-6,10H2,1-3H3,(H2,19,21,23)
• InChIKey: ATXGKANSUNUMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• IUPAC传统名: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.150292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.59439
• LogD (pH = 7.4): 2.5955706
• Log P: 2.5955863
• 摩尔折射率: 100.4303 cm^3
• 极化性: 37.636597 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.61
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6