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

• ChemBase编号: 785428
• 分子式: C21H20FNO3S
• 平均质量: 385.4518032
• 单一同位素质量: 385.11479273
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C21H20FNO3S/c1-25-17-5-4-14(18(22)11-17)12-23-6-7-26-21-16(13-23)9-15(10-19(21)24)20-3-2-8-27-20/h2-5,8-11,24H,6-7,12-13H2,1H3
• InChIKey: YYMRTEGCGFUWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-fluoro-4-methoxybenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.517289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7732418
• LogD (pH = 7.4): 4.394256
• Log P: 4.415758
• 摩尔折射率: 104.3941 cm^3
• 极化性: 41.126537 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -4.37
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3