2-(dimethyl-1,3-thiazol-5-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 752739
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2sc(nc2C)C)CCC1)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N3O3S2/c1-10-12(20-11(2)14-10)9-13(17)15-5-4-6-16(8-7-15)21(3,18)19/h4-9H2,1-3H3
• InChIKey: GRUQNVDXPFBQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.075797
• LogD (pH = 7.4): -1.0739405
• Log P: -1.0739168
• 摩尔折射率: 81.7936 cm^3
• 极化性: 32.260548 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 0.57
• LOG S: -2.1
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2