4-(2,2-dimethyloxane-4-carbonyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 566296
• 分子式: C28H36FN3O3
• 平均质量: 481.6021432
• 单一同位素质量: 481.27407025
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H36FN3O3/c1-28(2)18-22(9-15-35-28)27(33)32-14-16-34-26-8-3-21(17-23(26)20-32)19-30-10-12-31(13-11-30)25-6-4-24(29)5-7-25/h3-8,17,22H,9-16,18-20H2,1-2H3
• InChIKey: PJDMQROUGCQNPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-7-{[4-(4-fluorophenyl)-1-piperazinyl]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): 1.7338681
• LogD (pH = 7.4): 3.3825283
• Log P: 3.7528367
• 摩尔折射率: 136.4815 cm^3
• 极化性: 52.093567 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.44
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4