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

• ChemBase编号: 514275
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1CCC1
• InChI: InChI=1S/C20H23N3O3/c1-12-10-21-13(2)18(22-12)15-8-16-11-23(20(25)14-4-3-5-14)6-7-26-19(16)17(24)9-15/h8-10,14,24H,3-7,11H2,1-2H3
• InChIKey: MYNKKHSCEXSRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.407005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5935272
• LogD (pH = 7.4): 1.589389
• Log P: 1.5936115
• 摩尔折射率: 96.9806 cm^3
• 极化性: 38.77282 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.16
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2