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

• ChemBase编号: 375934
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C17H19N3O3/c1-18-10-16(22)20-5-6-23-17-14(11-20)7-13(8-15(17)21)12-3-2-4-19-9-12/h2-4,7-9,18,21H,5-6,10-11H2,1H3
• InChIKey: JGRXKFZRUDMAHQ-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-(methylamino)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone
• 别名: 4-(N-methylglycyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.666946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.585707
• LogD (pH = 7.4): -0.975169
• Log P: 0.1382996
• 摩尔折射率: 86.4606 cm^3
• 极化性: 34.706066 Å^3
• 极化表面积: 74.69 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: 0.18
• LOG S: -2.95
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3