7-(3,6-dimethylpyrazin-2-yl)-4-[3-(1H-imidazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 794239
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CCCn1cncc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCCn3cncc3)CCOc2c(c1)O)C
• InChI: InChI=1S/C21H25N5O2/c1-15-12-23-16(2)20(24-15)17-10-18-13-25(5-3-6-26-7-4-22-14-26)8-9-28-21(18)19(27)11-17/h4,7,10-12,14,27H,3,5-6,8-9,13H2,1-2H3
• InChIKey: GEAIQCAPLLDYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.418496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1469474
• LogD (pH = 7.4): 0.67221963
• Log P: 0.94796664
• 摩尔折射率: 107.5151 cm^3
• 极化性: 42.468426 Å^3
• 极化表面积: 76.3 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.74
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5