1-{4-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol

• ChemBase编号: 422710
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)Cc1ccc(F)cc1
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)F)O)C
• InChI: InChI=1S/C21H26FNO2/c1-15(2)11-20(24)17-5-8-21-18(12-17)14-23(9-10-25-21)13-16-3-6-19(22)7-4-16/h3-8,12,15,20,24H,9-11,13-14H2,1-2H3
• InChIKey: UPDSSFQPDHZPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.2456346
• Log P: 4.355957
• 摩尔折射率: 98.8322 cm^3
• 极化性: 38.224613 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.459427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9792109

Provided by Chembridge

• Log P: 4.6
• LOG S: -4.19
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1