N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,6-difluorobenzamide

• ChemBase编号: 583211
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)CCCC)cccc3)c(F)cccc1F
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2c(F)cccc2F)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H26F2N2O2/c1-2-3-8-17-15-26(14-16-7-4-5-11-20(16)28-17)13-12-25-22(27)21-18(23)9-6-10-19(21)24/h4-7,9-11,17H,2-3,8,12-15H2,1H3,(H,25,27)
• InChIKey: CXMLPFFFDKQUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,6-difluorobenzamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2,6-difluorobenzamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,6-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.703383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9685638
• LogD (pH = 7.4): 4.3983197
• Log P: 4.5751224
• 摩尔折射率: 105.7366 cm^3
• 极化性: 40.13514 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5