4-cyclopentyl-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 581252
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C1)C1CCCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C1CCCC1)C
• InChI: InChI=1S/C20H25N3O2/c1-13-11-21-14(2)19(22-13)15-9-16-12-23(17-5-3-4-6-17)7-8-25-20(16)18(24)10-15/h9-11,17,24H,3-8,12H2,1-2H3
• InChIKey: PMNKSFZKIDWYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.038872525
• LogD (pH = 7.4): 1.796534
• Log P: 2.3099098
• 摩尔折射率: 97.1224 cm^3
• 极化性: 39.105408 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.94
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2