4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one

• ChemBase编号: 753244
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2ccc(F)cc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOc2c(C1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O3/c23-18-7-5-16(6-8-18)14-25-10-9-24-22(28)19(25)13-21(27)26-11-12-29-20-4-2-1-3-17(20)15-26/h1-8,19H,9-15H2,(H,24,28)
• InChIKey: JPFFMVBERNWFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one
• IUPAC传统名: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(4-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.3701725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2326032
• LogD (pH = 7.4): 1.7310766
• Log P: 1.7431751
• 摩尔折射率: 106.9033 cm^3
• 极化性: 41.17218 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.9
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4