3-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](prop-2-en-1-yl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 742429
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S1(=O)(=O)CC(N(Cc2nc3c([nH]2)c(c(cc3)C)C)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H23N3O2S/c1-4-8-20(14-7-9-23(21,22)11-14)10-16-18-15-6-5-12(2)13(3)17(15)19-16/h4-6,14H,1,7-11H2,2-3H3,(H,18,19)
• InChIKey: NSHJYLVMSWOAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](prop-2-en-1-yl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](prop-2-en-1-yl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]tetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.073794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2986447
• LogD (pH = 7.4): 1.799112
• Log P: 1.8122435
• 摩尔折射率: 92.6343 cm^3
• 极化性: 37.63216 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 1.99
• LOG S: -2.32
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5