1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 386863
• 分子式: C24H29NO3S
• 平均质量: 411.55696
• 单一同位素质量: 411.18681479
• SMILES: N1(C(=O)CSc2ccccc2)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O)CSc1ccccc1
• InChI: InChI=1S/C24H29NO3S/c26-23(17-29-21-9-5-2-6-10-21)25-13-14-28-22-12-11-19(15-20(22)16-25)24(27)18-7-3-1-4-8-18/h2,5-6,9-12,15,18,24,27H,1,3-4,7-8,13-14,16-17H2
• InChIKey: XKGLGFNASQYHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(phenylsulfanyl)ethanone
• 别名: cyclohexyl{4-[(phenylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• 极化性: 46.104095 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.211359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2104993
• LogD (pH = 7.4): 4.2104993
• Log P: 4.2104993
• 摩尔折射率: 118.0026 cm^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.22