4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 327578
• 分子式: C22H21F2NO2S
• 平均质量: 401.4694464
• 单一同位素质量: 401.12610636
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(Cc1c(F)cccc1F)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c(F)cccc1F)c1ccc(s1)C
• InChI: InChI=1S/C22H21F2NO2S/c1-14-6-7-21(28-14)15-10-16-12-25(8-9-27-22(16)20(11-15)26-2)13-17-18(23)4-3-5-19(17)24/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: GYWHFVVJPJQFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-difluorobenzyl)-9-methoxy-7-(5-methyl-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): 4.9655004
• LogD (pH = 7.4): 5.4944897
• Log P: 5.5078864
• 摩尔折射率: 107.6859 cm^3
• 极化性: 41.941517 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.98
• LOG S: -5.46
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3