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

• ChemBase编号: 488945
• 分子式: C22H22FNO3S
• 平均质量: 399.4783832
• 单一同位素质量: 399.13044279
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1F)OC)c1cccs1
• InChI: InChI=1S/C22H22FNO3S/c1-25-18-6-5-15(19(23)12-18)13-24-7-8-27-22-17(14-24)10-16(11-20(22)26-2)21-4-3-9-28-21/h3-6,9-12H,7-8,13-14H2,1-2H3
• InChIKey: SAPNENRIHAORSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluoro-4-methoxybenzyl)-9-methoxy-7-(2-thienyl)-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): 3.6976774
• LogD (pH = 7.4): 4.5283866
• Log P: 4.561652
• 摩尔折射率: 108.8764 cm^3
• 极化性: 43.038612 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: -4.41
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3