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

• ChemBase编号: 591603
• 分子式: C24H23ClFNO3
• 平均质量: 427.8957232
• 单一同位素质量: 427.1350495
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)F)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H23ClFNO3/c1-28-22-8-5-19(25)13-21(22)17-11-18-15-27(14-16-3-6-20(26)7-4-16)9-10-30-24(18)23(12-17)29-2/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: QVKKNRIROSINMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-(4-fluorobenzyl)-9-methoxy-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): 4.0137663
• LogD (pH = 7.4): 5.278689
• Log P: 5.388549
• 摩尔折射率: 116.7913 cm^3
• 极化性: 46.241688 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: 5.69
• LOG S: -5.36
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3