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

• ChemBase编号: 510522
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)C(OC)(C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)(C)C
• InChI: InChI=1S/C19H22N2O4/c1-19(2,24-3)18(23)21-7-8-25-17-15(12-21)9-14(10-16(17)22)13-5-4-6-20-11-13/h4-6,9-11,22H,7-8,12H2,1-3H3
• InChIKey: YUCMDLXYIZYNBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7063321
• LogD (pH = 7.4): 1.7622176
• Log P: 1.7657369
• 摩尔折射率: 93.9869 cm^3
• 极化性: 37.553635 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3