4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 654549
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1n[nH]c(c1)C(C)(C)C)c1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-22(2,3)20-11-18(24-25-20)14-26-7-8-28-21-17(13-26)9-16(10-19(21)27)15-5-4-6-23-12-15/h4-6,9-12,27H,7-8,13-14H2,1-3H3,(H,24,25)
• InChIKey: RUVVNKUQUPLHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.602725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8441517
• LogD (pH = 7.4): 3.2750614
• Log P: 3.2866204
• 摩尔折射率: 110.3763 cm^3
• 极化性: 43.518127 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.95
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4