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

• ChemBase编号: 364586
• 分子式: C24H24FNO3
• 平均质量: 393.4506632
• 单一同位素质量: 393.17402185
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1F)c1cccc(c1)OC
• InChI: InChI=1S/C24H24FNO3/c1-27-21-8-5-7-17(13-21)19-12-20-16-26(15-18-6-3-4-9-22(18)25)10-11-29-24(20)23(14-19)28-2/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: YPJGEMATFHFIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluorobenzyl)-9-methoxy-7-(3-methoxyphenyl)-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): 3.4832826
• LogD (pH = 7.4): 4.6908264
• Log P: 4.7845044
• 摩尔折射率: 111.9865 cm^3
• 极化性: 44.39228 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.4
• LOG S: -4.27
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3