7-(3,6-dimethylpyrazin-2-yl)-4-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 639873
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)ON=C(C1)C
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C20H22N4O4/c1-11-6-17(28-23-11)20(26)24-4-5-27-19-15(10-24)7-14(8-16(19)25)18-13(3)21-9-12(2)22-18/h7-9,17,25H,4-6,10H2,1-3H3
• InChIKey: PBRFDEDCTJBHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.4070015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.71104103
• LogD (pH = 7.4): 0.7103277
• Log P: 0.71459395
• 摩尔折射率: 100.8057 cm^3
• 极化性: 40.207207 Å^3
• 极化表面积: 97.14 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: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.17
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 2