2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(2-methylpropyl)-2-oxoacetamide

• ChemBase编号: 420244
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)C(=O)NCC(C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CC(CNC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H23N3O4/c1-13(2)10-22-19(25)20(26)23-6-7-27-18-16(12-23)8-15(9-17(18)24)14-4-3-5-21-11-14/h3-5,8-9,11,13,24H,6-7,10,12H2,1-2H3,(H,22,25)
• InChIKey: ASEFYNUSTGWENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(2-methylpropyl)-2-oxoacetamide
• IUPAC传统名: 2-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-methylpropyl)-2-oxoacetamide
• 别名: 2-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-isobutyl-2-oxoacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.601048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4995544
• LogD (pH = 7.4): 1.5554384
• Log P: 1.5589591
• 摩尔折射率: 100.5843 cm^3
• 极化性: 39.914066 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.53
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4