N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 518847
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S1(=O)(=O)CC(NC(=O)c2noc(c2)Cn2c(nc3c2cccc3)C)C=C1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H16N4O4S/c1-11-18-14-4-2-3-5-16(14)21(11)9-13-8-15(20-25-13)17(22)19-12-6-7-26(23,24)10-12/h2-8,12H,9-10H2,1H3,(H,19,22)
• InChIKey: LPHZUNRZVVQCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4423275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47761184
• LogD (pH = 7.4): 0.15042281
• Log P: 0.1716795
• 摩尔折射率: 94.3022 cm^3
• 极化性: 37.206093 Å^3
• 极化表面积: 107.09 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.78
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 4