3-[2-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 344374
• 分子式: C25H27FN4O4S
• 平均质量: 498.5696832
• 单一同位素质量: 498.17370458
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C25H27FN4O4S/c26-20-2-4-21(5-3-20)28-9-7-27(8-10-28)14-18-1-6-22-19(13-18)15-29(11-12-34-22)23(31)16-30-24(32)17-35-25(30)33/h1-6,13H,7-12,14-17H2
• InChIKey: FFUOZFYYJWDSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-[2-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.07534
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26295346
• LogD (pH = 7.4): 1.9116123
• Log P: 2.28192
• 摩尔折射率: 132.551 cm^3
• 极化性: 50.330105 Å^3
• 极化表面积: 73.4 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5