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

• ChemBase编号: 713589
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H28N4O2/c1-14-12-22-15(2)20(23-14)16-10-17-13-25(18-4-6-24(3)7-5-18)8-9-27-21(17)19(26)11-16/h10-12,18,26H,4-9,13H2,1-3H3
• InChIKey: YBFOZOSTOXPKBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.593574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.809533
• LogD (pH = 7.4): -0.5467371
• Log P: 0.67934006
• 摩尔折射率: 106.1603 cm^3
• 极化性: 42.474148 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.38
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2