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

• ChemBase编号: 630088
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25N5O2/c1-4-17-9-18(25-24-17)12-26-5-6-28-21-16(11-26)7-15(8-19(21)27)20-14(3)22-10-13(2)23-20/h7-10,27H,4-6,11-12H2,1-3H3,(H,24,25)
• InChIKey: DRSPYWRPBBOTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3634052
• LogD (pH = 7.4): 1.9045256
• Log P: 1.9229165
• 摩尔折射率: 108.1051 cm^3
• 极化性: 42.459267 Å^3
• 极化表面积: 87.16 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.42
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 4