4-[(3-fluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 358176
• 分子式: C27H28FNO3
• 平均质量: 433.5145232
• 单一同位素质量: 433.20532198
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C27H28FNO3/c1-19-5-2-3-8-25(19)21-14-22-17-29(16-20-6-4-7-23(28)13-20)10-12-31-27(22)26(15-21)32-24-9-11-30-18-24/h2-8,13-15,24H,9-12,16-18H2,1H3
• InChIKey: AIQNNRPWAWSODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-fluorobenzyl)-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): 3.8899717
• LogD (pH = 7.4): 5.223467
• Log P: 5.3568234
• 摩尔折射率: 124.1746 cm^3
• 极化性: 49.12815 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.03
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5