1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]urea

• ChemBase编号: 448082
• 分子式: C13H14ClN3O6S
• 平均质量: 375.78476
• 单一同位素质量: 375.02918386
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Nc1cc2c(OCC(=O)N2)c(c1)Cl
• Canonical SMILES: O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C13H14ClN3O6S/c14-7-1-6(2-8-12(7)23-3-11(19)16-8)15-13(20)17-9-4-24(21,22)5-10(9)18/h1-2,9-10,18H,3-5H2,(H,16,19)(H2,15,17,20)/t9-,10-/m1/s1
• InChIKey: HWMGNLPIRARJTA-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• IUPAC传统名: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]urea

理论计算性质

JChem

• Acid pKa: 11.355524
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.4237121
• LogD (pH = 7.4): -1.4237573
• Log P: -1.4237115
• 摩尔折射率: 85.3008 cm^3
• 极化性: 32.990005 Å^3
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.62
• LOG S: -2.72
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 2