2-(4-fluorophenyl)-1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 635912
• 分子式: C25H24FNO3
• 平均质量: 405.4613632
• 单一同位素质量: 405.17402185
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C25H24FNO3/c1-17-3-7-19(8-4-17)20-14-21-16-27(11-12-30-25(21)23(15-20)29-2)24(28)13-18-5-9-22(26)10-6-18/h3-10,14-15H,11-13,16H2,1-2H3
• InChIKey: FXDQKBXIDLQCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(4-fluorophenyl)acetyl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.792358
• LogD (pH = 7.4): 4.792358
• Log P: 4.792358
• 摩尔折射率: 114.945 cm^3
• 极化性: 45.15514 Å^3
• 极化表面积: 38.77 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: 4.92
• LOG S: -5.86
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3