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

• ChemBase编号: 823946
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C(=O)(N1Cc2cc(C(C3CCCCC3)O)ccc2OCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C23H28N2O3S/c1-29-22-19(8-5-11-24-22)23(27)25-12-13-28-20-10-9-17(14-18(20)15-25)21(26)16-6-3-2-4-7-16/h5,8-11,14,16,21,26H,2-4,6-7,12-13,15H2,1H3
• InChIKey: CCCSVGAALWBZAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.62

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.211365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.077944
• LogD (pH = 7.4): 4.0782146
• Log P: 4.078218
• 摩尔折射率: 117.1832 cm^3
• 极化性: 45.006695 Å^3
• 极化表面积: 62.66 Å^2