1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 606359
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)C(=O)CC(C)C)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H25N3O4/c1-12(2)7-18(26)21(27)24-5-6-28-20-16(11-24)8-15(9-17(20)25)19-14(4)22-10-13(3)23-19/h8-10,12,25H,5-7,11H2,1-4H3
• InChIKey: DBJRJRHFMAEROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylpentane-1,2-dione
• 别名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 9.406969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0905056
• LogD (pH = 7.4): 2.0863671
• Log P: 2.0905898
• 摩尔折射率: 104.1029 cm^3
• 极化性: 41.419277 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.84
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4