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

• ChemBase编号: 595510
• 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(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1ccc(s1)C
• InChI: InChI=1S/C22H21F2NO2S/c1-14-3-6-21(28-14)16-10-17-13-25(7-8-27-22(17)20(11-16)26-2)12-15-4-5-18(23)19(24)9-15/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: NYFGUQFSWWQAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-difluorophenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,4-difluorophenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-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): 4.7029157
• LogD (pH = 7.4): 5.4793673
• Log P: 5.5078864
• 摩尔折射率: 107.6859 cm^3
• 极化性: 41.93964 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: 5.91
• LOG S: -5.71
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3