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

• ChemBase编号: 343046
• 分子式: C25H26FNO4
• 平均质量: 423.4766432
• 单一同位素质量: 423.18458654
• SMILES: c12c(c(cc(c1)c1c(OC)cccc1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2OC)c1ccccc1OC
• InChI: InChI=1S/C25H26FNO4/c1-28-20-9-8-17(22(26)14-20)15-27-10-11-31-25-19(16-27)12-18(13-24(25)30-3)21-6-4-5-7-23(21)29-2/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: FXEGNVSMFKVRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluoro-4-methoxybenzyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6486268
• LogD (pH = 7.4): 4.582518
• Log P: 4.626833
• 摩尔折射率: 118.4497 cm^3
• 极化性: 46.902847 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.27
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3