1-[4-({4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 483524
• 分子式: C24H26N4O3S2
• 平均质量: 482.61824
• 单一同位素质量: 482.14463271
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C24H26N4O3S2/c1-17(29)27-8-6-26(7-9-27)14-18-4-5-21-19(13-18)15-28(10-11-31-21)24(30)20-16-33-23(25-20)22-3-2-12-32-22/h2-5,12-13,16H,6-11,14-15H2,1H3
• InChIKey: IARDUFFUUQYJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3696661
• LogD (pH = 7.4): 2.4604514
• Log P: 2.5284872
• 摩尔折射率: 139.7285 cm^3
• 极化性: 49.888836 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.47
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4