N-[4-({7-[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide

• ChemBase编号: 496505
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H32FN3O3/c1-21(34)31-25-9-6-22(7-10-25)19-32-16-17-36-28-11-8-24(18-23(28)20-32)29(35)12-14-33(15-13-29)27-5-3-2-4-26(27)30/h2-11,18,35H,12-17,19-20H2,1H3,(H,31,34)
• InChIKey: OODHOQLSMISHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({7-[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({7-[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[7-[1-(2-fluorophenyl)-4-hydroxy-4-piperidinyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.831444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0407703
• LogD (pH = 7.4): 3.543314
• Log P: 3.764677
• 摩尔折射率: 141.442 cm^3
• 极化性: 53.113453 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.48
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5