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

• ChemBase编号: 670047
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1nc[nH]c1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-7-21-13(2)18(23-12)14-5-15-9-24(10-16-8-20-11-22-16)3-4-26-19(15)17(25)6-14/h5-8,11,25H,3-4,9-10H2,1-2H3,(H,20,22)
• InChIKey: GHOKHBPEBFWGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.078400664
• LogD (pH = 7.4): 0.78956383
• Log P: 0.8298272
• 摩尔折射率: 97.7544 cm^3
• 极化性: 38.861122 Å^3
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.27
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 3