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

• ChemBase编号: 333830
• 分子式: C21H25F2NO2
• 平均质量: 361.4255064
• 单一同位素质量: 361.18533549
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)Cc1cc(cc(c1)F)F
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)Cc1cc(F)cc(c1)F)O)C
• InChI: InChI=1S/C21H25F2NO2/c1-14(2)7-20(25)16-3-4-21-17(10-16)13-24(5-6-26-21)12-15-8-18(22)11-19(23)9-15/h3-4,8-11,14,20,25H,5-7,12-13H2,1-2H3
• InChIKey: OGZFTSDJJAQRMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7004826
• LogD (pH = 7.4): 4.470649
• Log P: 4.4986587
• 摩尔折射率: 99.0486 cm^3
• 极化性: 37.893597 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.57
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4