N-[(2R)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide

• ChemBase编号: 781106
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)[C@H](NC(=O)C)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CC[C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)NC(=O)C
• InChI: InChI=1S/C20H23N3O4/c1-3-17(22-13(2)24)20(26)23-7-8-27-19-16(12-23)9-15(10-18(19)25)14-5-4-6-21-11-14/h4-6,9-11,17,25H,3,7-8,12H2,1-2H3,(H,22,24)/t17-/m1/s1
• InChIKey: HOWRYKKGNNXCIB-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide
• 别名: N-{(1R)-1-[(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.600671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8649269
• LogD (pH = 7.4): 0.920809
• Log P: 0.9243317
• 摩尔折射率: 100.1477 cm^3
• 极化性: 39.91407 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 0.83
• LOG S: -2.6
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4