7-(3,6-dimethylpyrazin-2-yl)-4-[2-(propan-2-ylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 436336
• 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)CCSC(C)C
• Canonical SMILES: CC(SCCN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C
• InChI: InChI=1S/C20H27N3O2S/c1-13(2)26-8-6-23-5-7-25-20-17(12-23)9-16(10-18(20)24)19-15(4)21-11-14(3)22-19/h9-11,13,24H,5-8,12H2,1-4H3
• InChIKey: JQAHIXGRMIJTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(propan-2-ylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(isopropylsulfanyl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(isopropylthio)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Log P: 2.5005484
• 摩尔折射率: 107.1009 cm^3
• 极化性: 42.897026 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
• Acid pKa: 9.414469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61237735
• LogD (pH = 7.4): 2.1980522

Provided by Chembridge

• Log P: 2.96
• LOG S: -3.44
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1