N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 715353
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CCS(=O)(=O)CC1)C)CC
• Canonical SMILES: CCn1c2cc(NC(=O)N3CCS(=O)(=O)CC3)c(cc2n(c1=O)CC)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-20-14-10-12(3)13(11-15(14)21(5-2)17(20)23)18-16(22)19-6-8-26(24,25)9-7-19/h10-11H,4-9H2,1-3H3,(H,18,22)
• InChIKey: GQXDCAUGHJJCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.375701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47431922
• LogD (pH = 7.4): 0.47431877
• Log P: 0.47431922
• 摩尔折射率: 99.6999 cm^3
• 极化性: 37.960205 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.51
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3