(4R)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-1,3-thiazolidin-2-one

• ChemBase编号: 497485
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N1(C(=O)[C@H]2NC(=O)SC2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1SC[C@H](N1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c29-23(21-17-32-24(30)25-21)28-12-13-31-22-7-6-18(14-19(22)16-28)15-26-8-10-27(11-9-26)20-4-2-1-3-5-20/h1-7,14,21H,8-13,15-17H2,(H,25,30)/t21-/m0/s1
• InChIKey: SKQOXALVOXAREM-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-1,3-thiazolidin-2-one
• IUPAC传统名: (4R)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}-1,3-thiazolidin-2-one
• 别名: (4R)-4-{[7-[(4-phenyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-1,3-thiazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.987679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3847426
• LogD (pH = 7.4): 2.082526
• Log P: 2.5413606
• 摩尔折射率: 127.1597 cm^3
• 极化性: 48.69669 Å^3
• 极化表面积: 65.12 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: 2.98
• LOG S: -3.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4