N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 515183
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CS(=O)(=O)C=C1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20N4O4S/c1-20-15-3-2-12(16(22)18-13-4-9-26(23,24)11-13)10-14(15)19-17(20)21-5-7-25-8-6-21/h2-4,9-10,13H,5-8,11H2,1H3,(H,18,22)
• InChIKey: HRBHEUNSTNBEFI-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)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.679492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.071986616
• LogD (pH = 7.4): 0.22515066
• Log P: 0.22753821
• 摩尔折射率: 97.2778 cm^3
• 极化性: 38.312286 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3