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

• ChemBase编号: 763576
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: N1(C(=O)Cc2cc(F)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H28FN3O3/c1-18(29)27-9-7-26(8-10-27)16-20-5-6-23-21(13-20)17-28(11-12-31-23)24(30)15-19-3-2-4-22(25)14-19/h2-6,13-14H,7-12,15-17H2,1H3
• InChIKey: SZGBLFMDOBCQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.8047931
• 摩尔折射率: 117.1684 cm^3
• 极化性: 44.841164 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6459508
• LogD (pH = 7.4): 1.736754

Provided by Chembridge

• Log P: 3.55
• LOG S: -1.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0