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

• ChemBase编号: 585007
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ccc(cc3)F)CC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1nonc1C
• InChI: InChI=1S/C24H26FN5O3/c1-17-23(27-33-26-17)24(31)30-12-13-32-22-7-2-18(14-19(22)16-30)15-28-8-10-29(11-9-28)21-5-3-20(25)4-6-21/h2-7,14H,8-13,15-16H2,1H3
• InChIKey: YRDOTCKIIMOYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): 0.57597315
• LogD (pH = 7.4): 2.2246237
• Log P: 2.5949194
• 摩尔折射率: 123.9344 cm^3
• 极化性: 45.565025 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.39
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4