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

• ChemBase编号: 359970
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: c12CN(Cc3ccc(NC(=O)C)cc3)CCOc1ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C29H33FN4O2/c1-22(35)31-27-7-2-23(3-8-27)19-33-16-17-36-29-11-4-24(18-25(29)21-33)20-32-12-14-34(15-13-32)28-9-5-26(30)6-10-28/h2-11,18H,12-17,19-21H2,1H3,(H,31,35)
• InChIKey: IGDIKIJEQZICOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72733015
• LogD (pH = 7.4): 3.7449105
• Log P: 4.3699684
• 摩尔折射率: 143.8782 cm^3
• 极化性: 54.02071 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.98
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6