7-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,5-trifluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 598242
• 分子式: C27H26F3N3O2
• 平均质量: 481.5094496
• 单一同位素质量: 481.19771175
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)c2ccccc2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)F
• InChI: InChI=1S/C27H26F3N3O2/c28-23-16-25(30)24(29)15-22(23)27(34)33-12-13-35-26-7-6-19(14-20(26)18-33)17-31-8-10-32(11-9-31)21-4-2-1-3-5-21/h1-7,14-16H,8-13,17-18H2
• InChIKey: VUSSGOVCVMPSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,5-trifluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,5-trifluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-(2,4,5-trifluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6176565
• LogD (pH = 7.4): 4.31545
• Log P: 4.7742577
• 摩尔折射率: 129.7771 cm^3
• 极化性: 47.98837 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4