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

• ChemBase编号: 582931
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: N1(C(=O)C(N2CCOCC2)C)Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C27H35FN4O3/c1-21(30-12-15-34-16-13-30)27(33)32-14-17-35-26-7-2-22(18-23(26)20-32)19-29-8-10-31(11-9-29)25-5-3-24(28)4-6-25/h2-7,18,21H,8-17,19-20H2,1H3
• InChIKey: ODAOMILCIXXHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46101373
• LogD (pH = 7.4): 2.498051
• Log P: 2.8764415
• 摩尔折射率: 135.6712 cm^3
• 极化性: 51.783085 Å^3
• 极化表面积: 48.49 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -1.58
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5