1-[6-hydroxy-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 326499
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: N1(C(=O)C)CC(CN(Cc2ncsc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cscn1
• InChI: InChI=1S/C11H17N3O2S/c1-9(15)14-3-2-13(5-11(16)6-14)4-10-7-17-8-12-10/h7-8,11,16H,2-6H2,1H3
• InChIKey: LWNNPLRSHZZYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4187323
• LogD (pH = 7.4): -0.91377246
• Log P: -0.9014138
• 摩尔折射率: 65.5707 cm^3
• 极化性: 25.517677 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2