1-[4-({4-[2-(methylsulfanyl)-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: 464132
• 分子式: C21H26N4O3S2
• 平均质量: 446.58614
• 单一同位素质量: 446.14463271
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O3S2/c1-15(26)24-7-5-23(6-8-24)12-16-3-4-19-17(11-16)13-25(9-10-28-19)20(27)18-14-30-21(22-18)29-2/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: QWOJFYULQDSACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[2-(methylsulfanyl)-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-(methylsulfanyl)-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-(methylthio)-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): 0.88021505
• LogD (pH = 7.4): 1.9710003
• Log P: 2.039036
• 摩尔折射率: 119.9692 cm^3
• 极化性: 45.86549 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: 2.01
• LOG S: -1.87
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3