3-hydroxy-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 771115
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCO)C1
• Canonical SMILES: OCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C17H18N2O4/c20-6-3-16(22)19-5-7-23-17-14(11-19)8-13(9-15(17)21)12-2-1-4-18-10-12/h1-2,4,8-10,20-21H,3,5-7,11H2
• InChIKey: KRPXOWARCFGWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-(3-hydroxypropanoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29868823
• LogD (pH = 7.4): 0.35457382
• Log P: 0.35809302
• 摩尔折射率: 84.7279 cm^3
• 极化性: 33.799404 Å^3
• 极化表面积: 82.89 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: 0.0
• LOG S: -2.8
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3