1-{4-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 550775
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: N1(C(=O)C)CC(CN(Cc2cc(sc2)C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H20N2O3S/c1-10(17)14-5-12(9-20-14)6-15-3-4-16(11(2)18)8-13(19)7-15/h5,9,13,19H,3-4,6-8H2,1-2H3
• InChIKey: MYYJJMJLEUGLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.355928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84989023
• LogD (pH = 7.4): -0.1913236
• Log P: -0.17114955
• 摩尔折射率: 78.1772 cm^3
• 极化性: 30.13384 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3