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

• ChemBase编号: 493531
• 分子式: C24H24FNO2
• 平均质量: 377.4512632
• 单一同位素质量: 377.17910723
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)F)c1ccccc1C
• InChI: InChI=1S/C24H24FNO2/c1-17-6-3-4-9-22(17)19-13-20-16-26(15-18-7-5-8-21(25)12-18)10-11-28-24(20)23(14-19)27-2/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: PTJDRNSJAWJTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-fluorobenzyl)-9-methoxy-7-(2-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): 3.9832664
• LogD (pH = 7.4): 5.32072
• Log P: 5.455597
• 摩尔折射率: 110.5645 cm^3
• 极化性: 43.658386 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.67
• LOG S: -4.97
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3