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

• ChemBase编号: 698760
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CSCC=C
• Canonical SMILES: C=CCSCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H20N2O3S/c1-2-8-25-13-18(23)21-6-7-24-19-16(12-21)9-15(10-17(19)22)14-4-3-5-20-11-14/h2-5,9-11,22H,1,6-8,12-13H2
• InChIKey: IEVQEFMJZVSEAK-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)ethan-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)ethanone
• 别名: 4-[(allylthio)acetyl]-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): 2.11997
• LogD (pH = 7.4): 2.1758556
• Log P: 2.179375
• 摩尔折射率: 100.0184 cm^3
• 极化性: 39.69028 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: 2.23
• LOG S: -3.7
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5