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

• ChemBase编号: 729321
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1Cc2c(OCC1)ccc(CN1[C@H](CN(CC1)C)c1ccccc1)c2
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C26H30N4O4S/c1-27-9-10-28(22(16-27)20-5-3-2-4-6-20)14-19-7-8-23-21(13-19)15-29(11-12-34-23)24(31)17-30-25(32)18-35-26(30)33/h2-8,13,22H,9-12,14-18H2,1H3/t22-/m1/s1
• InChIKey: XSSZOOBNLWNLHP-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-{[(2S)-4-methyl-2-phenylpiperazin-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-{[(2S)-4-methyl-2-phenylpiperazin-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-{[(2S)-4-methyl-2-phenyl-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): -0.63385284
• LogD (pH = 7.4): 1.1404438
• Log P: 2.0323381
• 摩尔折射率: 136.1189 cm^3
• 极化性: 52.843723 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.8
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5