3-(2-oxo-2-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethyl)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 483826
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C25H28N4O4S/c30-23(17-29-24(31)18-34-25(29)32)28-12-13-33-22-7-6-19(14-20(22)16-28)15-26-8-10-27(11-9-26)21-4-2-1-3-5-21/h1-7,14H,8-13,15-18H2
• InChIKey: AFVKLTJRJSSEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethyl)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethyl)-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[7-[(4-phenyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-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): -0.017401688
• LogD (pH = 7.4): 1.680398
• Log P: 2.139218
• 摩尔折射率: 132.3346 cm^3
• 极化性: 50.628113 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: 1.49
• LOG S: -3.12
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5