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

• ChemBase编号: 514742
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)[C@@H](NC)CCC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)NC
• InChI: InChI=1S/C20H25N3O3/c1-3-5-17(21-2)20(25)23-8-9-26-19-16(13-23)10-15(11-18(19)24)14-6-4-7-22-12-14/h4,6-7,10-12,17,21,24H,3,5,8-9,13H2,1-2H3/t17-/m0/s1
• InChIKey: XAYJGTZSIJZXLX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)pentan-1-one
• IUPAC传统名: (2S)-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)pentan-1-one
• 别名: 4-(N-methyl-L-norvalyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.718648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1555302
• LogD (pH = 7.4): 0.29979497
• Log P: 1.5471343
• 摩尔折射率: 100.0795 cm^3
• 极化性: 40.23585 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.15
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5