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

• ChemBase编号: 745571
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C1)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C
• InChI: InChI=1S/C18H22N4O3/c1-10-8-20-11(2)16(21-10)13-6-14-9-22(12(3)18(19)24)4-5-25-17(14)15(23)7-13/h6-8,12,23H,4-5,9H2,1-3H3,(H2,19,24)
• InChIKey: KVMRUVHVNNGWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06871845
• LogD (pH = 7.4): 0.36804816
• Log P: 0.38215715
• 摩尔折射率: 93.1099 cm^3
• 极化性: 37.345688 Å^3
• 极化表面积: 101.57 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: 0.41
• LOG S: -2.05
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3