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

• ChemBase编号: 330019
• 分子式: C19H27F3N2O2
• 平均质量: 372.4250896
• 单一同位素质量: 372.20246277
• SMILES: C(F)(F)(F)CCC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)CCC(F)(F)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H27F3N2O2/c1-2-3-7-16-14-24(13-15-6-4-5-8-17(15)26-16)12-11-23-18(25)9-10-19(20,21)22/h4-6,8,16H,2-3,7,9-14H2,1H3,(H,23,25)
• InChIKey: MGFLQJGFKVHJFY-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]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4,4,4-trifluorobutanamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.328414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7881614
• LogD (pH = 7.4): 3.4218
• Log P: 3.77081
• 摩尔折射率: 94.6445 cm^3
• 极化性: 36.15054 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5