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

• ChemBase编号: 469002
• 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)Cc1c(c(F)ccc1)F
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)Cc1cccc(c1F)F)O)C
• InChI: InChI=1S/C21H25F2NO2/c1-14(2)10-19(25)15-6-7-20-17(11-15)13-24(8-9-26-20)12-16-4-3-5-18(22)21(16)23/h3-7,11,14,19,25H,8-10,12-13H2,1-2H3
• InChIKey: HTJAWJBGXVASPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.34
• 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
• Log P: 4.67

JChem

• 摩尔折射率: 99.0486 cm^3
• 极化性: 37.891323 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): 3.8213608
• LogD (pH = 7.4): 4.4785676
• Log P: 4.4986587