1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 436150
• 分子式: C21H21ClFNO3
• 平均质量: 389.8477432
• 单一同位素质量: 389.11939944
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21ClFNO3/c1-2-18-13-24(12-15-3-6-16(22)11-20(15)27-18)21(26)10-9-19(25)14-4-7-17(23)8-5-14/h3-8,11,18H,2,9-10,12-13H2,1H3
• InChIKey: KZKKESWOQQWNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-(4-fluorophenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.993068
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0772867
• LogD (pH = 7.4): 4.0772867
• Log P: 4.0772867
• 摩尔折射率: 102.0405 cm^3
• 极化性: 39.264435 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 4.8
• LOG S: -4.56
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4