{3-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-oxopropyl}urea

• ChemBase编号: 362838
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCNC(=O)N)C1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C18H20N4O4/c19-18(25)21-5-3-16(24)22-6-7-26-17-14(11-22)8-13(9-15(17)23)12-2-1-4-20-10-12/h1-2,4,8-10,23H,3,5-7,11H2,(H3,19,21,25)
• InChIKey: DGGUSMZHPGYHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-oxopropyl}urea
• IUPAC传统名: 3-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropylurea
• 别名: N-[3-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]urea

理论计算性质

JChem

• Acid pKa: 9.60131
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32289252
• LogD (pH = 7.4): -0.2670069
• Log P: -0.26348773
• 摩尔折射率: 94.5059 cm^3
• 极化性: 37.378918 Å^3
• 极化表面积: 117.78 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: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 117.78 Å^2
• 可自由旋转的化学键: 4