cyclohexyl({4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol

• ChemBase编号: 595493
• 分子式: C21H26N2O3S2
• 平均质量: 418.57274
• 单一同位素质量: 418.1384847
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C21H26N2O3S2/c1-27-21-22-17(13-28-21)20(25)23-9-10-26-18-8-7-15(11-16(18)12-23)19(24)14-5-3-2-4-6-14/h7-8,11,13-14,19,24H,2-6,9-10,12H2,1H3
• InChIKey: LEMFMCNRTXDVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexyl({4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol
• IUPAC传统名: cyclohexyl({4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl})methanol
• 别名: cyclohexyl(4-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.211365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.430326
• LogD (pH = 7.4): 4.430326
• Log P: 4.430326
• 摩尔折射率: 113.3363 cm^3
• 极化性: 43.727985 Å^3
• 极化表面积: 62.66 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: 4.07
• LOG S: -5.57
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3