3-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)amino}-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase编号: 770067
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: S1(=O)(=O)CC(N(Cc2n(c(nc2)C)C)CC=C)(CC1)C
• Canonical SMILES: C=CCN(C1(C)CCS(=O)(=O)C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C14H23N3O2S/c1-5-7-17(10-13-9-15-12(2)16(13)4)14(3)6-8-20(18,19)11-14/h5,9H,1,6-8,10-11H2,2-4H3
• InChIKey: RADVOJQBYWYDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)amino}-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(2,3-dimethylimidazol-4-yl)methyl](prop-2-en-1-yl)amino}-3-methyl-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1929775
• LogD (pH = 7.4): -0.28854176
• Log P: -0.14517541
• 摩尔折射率: 81.1223 cm^3
• 极化性: 31.975353 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 0.17
• LOG S: -0.51
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5