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

• ChemBase编号: 719182
• 分子式: C21H18ClFN2O2
• 平均质量: 384.8312232
• 单一同位素质量: 384.10408373
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1cccc(c1)F
• InChI: InChI=1S/C21H18ClFN2O2/c22-17-4-5-19(24-11-17)15-9-16-13-25(6-7-27-21(16)20(26)10-15)12-14-2-1-3-18(23)8-14/h1-5,8-11,26H,6-7,12-13H2
• InChIKey: UFOCAHDMBGGFGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4962547
• LogD (pH = 7.4): 4.5090084
• Log P: 4.568504
• 摩尔折射率: 103.3169 cm^3
• 极化性: 40.93461 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.88
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3