N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 736485
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S1(=O)(=O)CC(C(=O)NCC2CCC(c3nc4c([nH]3)cccc4)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N3O3S/c23-19(15-9-10-26(24,25)12-15)20-11-13-5-7-14(8-6-13)18-21-16-3-1-2-4-17(16)22-18/h1-4,13-15H,5-12H2,(H,20,23)(H,21,22)
• InChIKey: ONGRTGGQOKMFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.403607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5573299
• LogD (pH = 7.4): 1.1301135
• Log P: 1.1475319
• 摩尔折射率: 99.4632 cm^3
• 极化性: 40.587738 Å^3
• 极化表面积: 91.92 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4