1-(2-methylphenyl)-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 844546
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CN(C(=O)CN2Cc3c(OCC2)cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-17-6-2-4-8-19(17)25-11-10-24(16-22(25)27)21(26)15-23-12-13-28-20-9-5-3-7-18(20)14-23/h2-9H,10-16H2,1H3
• InChIKey: UQBBSYYDXUIZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1254969
• LogD (pH = 7.4): 1.8008666
• Log P: 1.8220869
• 摩尔折射率: 107.3451 cm^3
• 极化性: 41.407974 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3