7-(3,6-dimethylpyrazin-2-yl)-4-[3-(methylsulfanyl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 697602
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C
• InChI: InChI=1S/C20H27N3O2S/c1-13-11-21-15(3)19(22-13)16-9-17-12-23(6-5-14(2)26-4)7-8-25-20(17)18(24)10-16/h9-11,14,24H,5-8,12H2,1-4H3
• InChIKey: KVGQGHQFDGPKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[3-(methylsulfanyl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[3-(methylsulfanyl)butyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[3-(methylthio)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.425023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15418589
• LogD (pH = 7.4): 1.8869096
• Log P: 2.2898183
• 摩尔折射率: 107.0145 cm^3
• 极化性: 42.895596 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 2.64
• LOG S: -3.17
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5