3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 558514
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: c1(NC(=O)CCN2CC(CN(C(=O)C)CC2)O)nccs1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H20N4O3S/c1-10(18)17-6-5-16(8-11(19)9-17)4-2-12(20)15-13-14-3-7-21-13/h3,7,11,19H,2,4-6,8-9H2,1H3,(H,14,15,20)
• InChIKey: UMVIQFTTZWPMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.768965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5970151
• LogD (pH = 7.4): -1.095074
• Log P: -0.8738108
• 摩尔折射率: 80.0149 cm^3
• 极化性: 30.463806 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.69
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4