4-[(3-fluorophenyl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 682328
• 分子式: C21H20FNO2S
• 平均质量: 369.4524032
• 单一同位素质量: 369.11987811
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H20FNO2S/c1-14-5-6-20(26-14)16-10-17-13-23(7-8-25-21(17)19(24)11-16)12-15-3-2-4-18(22)9-15/h2-6,9-11,24H,7-8,12-13H2,1H3
• InChIKey: OXNMDDIDVJMMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.174283
• LogD (pH = 7.4): 5.1638165
• Log P: 5.2192903
• 摩尔折射率: 102.9872 cm^3
• 极化性: 40.367466 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.46
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3