3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 518000
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc2c(N(C(=O)CO2)CC)cc1
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O5S/c1-2-18-12-4-3-10(7-13(12)23-8-14(18)19)16-15(20)17-11-5-6-24(21,22)9-11/h3-7,11H,2,8-9H2,1H3,(H2,16,17,20)
• InChIKey: FCSYCJHYVSBAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.245838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8004228
• LogD (pH = 7.4): -0.8004233
• Log P: -0.8004227
• 摩尔折射率: 87.5871 cm^3
• 极化性: 33.70794 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.26
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3