2-(5-acetylthiophen-3-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 768846
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1csc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c1-15(23)19-9-17(14-26-19)10-20(25)22-8-7-21(12-18(24)13-22)11-16-5-3-2-4-6-16/h2-6,9,14,18,24H,7-8,10-13H2,1H3
• InChIKey: CTPGMVSGBPKUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-{4-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.358069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17280436
• LogD (pH = 7.4): 1.5232021
• Log P: 1.6631902
• 摩尔折射率: 102.8991 cm^3
• 极化性: 39.685974 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5