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

• ChemBase编号: 836407
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)CCCCN)csc2c1cccc2
• Canonical SMILES: NCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H24N2O3S/c23-8-4-3-7-21(26)24-9-10-27-22-16(13-24)11-15(12-19(22)25)18-14-28-20-6-2-1-5-17(18)20/h1-2,5-6,11-12,14,25H,3-4,7-10,13,23H2
• InChIKey: AHNJLXWIFAXBLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06760243
• LogD (pH = 7.4): 0.7610427
• Log P: 2.3815331
• 摩尔折射率: 111.2384 cm^3
• 极化性: 45.47426 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -5.53
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5