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

• ChemBase编号: 816902
• 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)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-2-25-6-5-22-19(25)13-24-7-8-27-20-15(12-24)9-14(10-18(20)26)17-4-3-16(21)11-23-17/h3-6,9-11,26H,2,7-8,12-13H2,1H3
• InChIKey: GBLSVIBXDUFZJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.327073
• LogD (pH = 7.4): 2.934647
• Log P: 2.9609826
• 摩尔折射率: 105.0276 cm^3
• 极化性: 41.70202 Å^3
• 极化表面积: 63.41 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: 1
• Log P: 2.4
• LOG S: -3.05
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4