4-(3-fluorobenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 391994
• 分子式: C27H26FNO4
• 平均质量: 447.4980432
• 单一同位素质量: 447.18458654
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C27H26FNO4/c1-18-5-2-3-8-24(18)20-13-21-16-29(27(30)19-6-4-7-22(28)14-19)10-12-32-26(21)25(15-20)33-23-9-11-31-17-23/h2-8,13-15,23H,9-12,16-17H2,1H3
• InChIKey: XUPFIHXASPZPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorobenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-fluorobenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-fluorobenzoyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-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): 4.713419
• LogD (pH = 7.4): 4.713419
• Log P: 4.713419
• 摩尔折射率: 124.5037 cm^3
• 极化性: 48.58154 Å^3
• 极化表面积: 48.0 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: 4.94
• LOG S: -5.64
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4