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

• ChemBase编号: 475130
• 分子式: C21H20FNO2S
• 平均质量: 369.4524032
• 单一同位素质量: 369.11987811
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)F)c1cccs1
• InChI: InChI=1S/C21H20FNO2S/c1-24-19-12-16(20-3-2-10-26-20)11-17-14-23(8-9-25-21(17)19)13-15-4-6-18(22)7-5-15/h2-7,10-12H,8-9,13-14H2,1H3
• InChIKey: PFOWQPYXXOVWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-fluorobenzyl)-9-methoxy-7-(2-thienyl)-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): 3.455858
• LogD (pH = 7.4): 4.6331353
• Log P: 4.7193236
• 摩尔折射率: 102.4132 cm^3
• 极化性: 40.5219 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.34
• LOG S: -4.72
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3