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

• ChemBase编号: 831158
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C1)C1CCNCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C1CCNCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-11-22-14(2)19(23-13)15-9-16-12-24(17-3-5-21-6-4-17)7-8-26-20(16)18(25)10-15/h9-11,17,21,25H,3-8,12H2,1-2H3
• InChIKey: GHTQLFNVHBWCSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.347004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2471025
• LogD (pH = 7.4): -1.7947925
• Log P: -0.14161608
• 摩尔折射率: 100.8656 cm^3
• 极化性: 40.629616 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 1.37
• LOG S: -1.95
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 2