1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea

• ChemBase编号: 840639
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1ncsc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCc1cscn1
• InChI: InChI=1S/C16H18N4O3S/c1-10-15(21)20(2)13-4-3-11(7-14(13)23-10)19-16(22)17-6-5-12-8-24-9-18-12/h3-4,7-10H,5-6H2,1-2H3,(H2,17,19,22)
• InChIKey: YIXUWUUYRXSROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[2-(1,3-thiazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.310901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0167468
• LogD (pH = 7.4): 1.0170316
• Log P: 1.0170357
• 摩尔折射率: 90.8695 cm^3
• 极化性: 34.141735 Å^3
• 极化表面积: 83.56 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: 1.38
• LOG S: -2.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4