2-[(1-benzyl-1H-indol-3-yl)sulfanyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 588087
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CC(O)COCC1)Cc1ccccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)CSc1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3S/c25-18-13-23(10-11-27-15-18)22(26)16-28-21-14-24(12-17-6-2-1-3-7-17)20-9-5-4-8-19(20)21/h1-9,14,18,25H,10-13,15-16H2
• InChIKey: XAKKZHUXLDYZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-benzyl-1H-indol-3-yl)sulfanyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-[(1-benzylindol-3-yl)sulfanyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-{[(1-benzyl-1H-indol-3-yl)thio]acetyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6065977
• LogD (pH = 7.4): 2.6065977
• Log P: 2.6065977
• 摩尔折射率: 112.2975 cm^3
• 极化性: 44.625496 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.65
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5