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

• ChemBase编号: 858058
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-2-16-9-17(24-23-16)12-25-5-6-27-20-14(11-25)7-13(8-19(20)26)18-4-3-15(21)10-22-18/h3-4,7-10,26H,2,5-6,11-12H2,1H3,(H,23,24)
• InChIKey: GZJNLFNCKQOMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-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-(5-chloropyridin-2-yl)-4-[(5-ethyl-2H-pyrazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-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: 9.455774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8863664
• LogD (pH = 7.4): 3.4622858
• Log P: 3.4818933
• 摩尔折射率: 105.8838 cm^3
• 极化性: 41.69551 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: 2.41
• LOG S: -3.06
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4