1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 648950
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: n1(nnnc1)CC(=O)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)Cn1cnnn1
• InChI: InChI=1S/C18H19N7O3/c1-11-7-19-12(2)17(21-11)13-5-14-8-24(3-4-28-18(14)15(26)6-13)16(27)9-25-10-20-22-23-25/h5-7,10,26H,3-4,8-9H2,1-2H3
• InChIKey: IKZGIIFIHJTYEN-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]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(1H-tetrazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.407003
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.57679695
• LogD (pH = 7.4): -0.5809352
• Log P: -0.5767127
• 摩尔折射率: 111.9559 cm^3
• 极化性: 38.679432 Å^3
• 极化表面积: 119.15 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: 8
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.36
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 3