1-[4-({4-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 655861
• 分子式: C23H27ClFN3O2
• 平均质量: 431.9307832
• 单一同位素质量: 431.17758302
• SMILES: c1(CN2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)c(F)cccc1Cl
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H27ClFN3O2/c1-17(29)28-9-7-26(8-10-28)14-18-5-6-23-19(13-18)15-27(11-12-30-23)16-20-21(24)3-2-4-22(20)25/h2-6,13H,7-12,14-16H2,1H3
• InChIKey: CHLAFXIRORXSEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2-chloro-6-fluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4770094
• LogD (pH = 7.4): 2.9861274
• Log P: 3.0720768
• 摩尔折射率: 117.5927 cm^3
• 极化性: 45.18824 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -1.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4