4-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanamide

• ChemBase编号: 837724
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)CCC(=O)N)C3)csc2c1cccc2
• Canonical SMILES: NC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H20N2O4S/c22-19(25)5-6-20(26)23-7-8-27-21-14(11-23)9-13(10-17(21)24)16-12-28-18-4-2-1-3-15(16)18/h1-4,9-10,12,24H,5-8,11H2,(H2,22,25)
• InChIKey: JYUQUAMUDDJLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanamide
• IUPAC传统名: 4-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutanamide
• 别名: 4-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.597995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0499113
• LogD (pH = 7.4): 2.0472205
• Log P: 2.0499456
• 摩尔折射率: 106.5388 cm^3
• 极化性: 43.290848 Å^3
• 极化表面积: 92.86 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.6
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4