7-(3,6-dimethylpyrazin-2-yl)-4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 622601
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C20H24N6O2/c1-4-26-18(22-12-23-26)11-25-5-6-28-20-16(10-25)7-15(8-17(20)27)19-14(3)21-9-13(2)24-19/h7-9,12,27H,4-6,10-11H2,1-3H3
• InChIKey: CDULPXFRYMRSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9094675
• LogD (pH = 7.4): 1.0320437
• Log P: 1.0381402
• 摩尔折射率: 117.4749 cm^3
• 极化性: 41.575153 Å^3
• 极化表面积: 89.19 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.01
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4