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

• ChemBase编号: 772638
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H23N5O2/c1-4-17-9-19(24-12-23-17)26-5-6-28-21-16(11-26)7-15(8-18(21)27)20-14(3)22-10-13(2)25-20/h7-10,12,27H,4-6,11H2,1-3H3
• InChIKey: WPTFLCDDKWSAAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.407224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1086955
• LogD (pH = 7.4): 2.52286
• Log P: 2.5363257
• 摩尔折射率: 107.4039 cm^3
• 极化性: 41.630764 Å^3
• 极化表面积: 84.26 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: 1
• Log P: 2.0
• LOG S: -3.66
• 极化表面积: 84.26 Å^2
• 可自由旋转的化学键: 3