1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(prop-2-en-1-ylsulfanyl)propan-1-one

• ChemBase编号: 615643
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)C(SCC=C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: C=CCSC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H22N2O3S/c1-3-9-26-14(2)20(24)22-7-8-25-19-17(13-22)10-16(11-18(19)23)15-5-4-6-21-12-15/h3-6,10-12,14,23H,1,7-9,13H2,2H3
• InChIKey: OKGMLTCZGLWWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• 别名: 4-[2-(allylthio)propanoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6887343
• LogD (pH = 7.4): 2.7446198
• Log P: 2.7481391
• 摩尔折射率: 104.5123 cm^3
• 极化性: 41.534943 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5