1-{4-[(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 409451
• 分子式: C26H30FN5O2
• 平均质量: 463.5471032
• 单一同位素质量: 463.23835345
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H30FN5O2/c1-20(33)31-10-8-29(9-11-31)16-21-2-7-26-23(14-21)19-30(12-13-34-26)17-22-15-28-32(18-22)25-5-3-24(27)4-6-25/h2-7,14-15,18H,8-13,16-17,19H2,1H3
• InChIKey: AXLIUPDBOPCZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25922444
• LogD (pH = 7.4): 2.368908
• Log P: 2.5538507
• 摩尔折射率: 131.1496 cm^3
• 极化性: 50.37498 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.48
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5