N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)thiomorpholine-4-carboxamide

• ChemBase编号: 559545
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1CCSCC1)c(c2)OC)C
• Canonical SMILES: COc1cc2n(C)c(=O)n(c2cc1NC(=O)N1CCSCC1)C
• InChI: InChI=1S/C15H20N4O3S/c1-17-11-8-10(16-14(20)19-4-6-23-7-5-19)13(22-3)9-12(11)18(2)15(17)21/h8-9H,4-7H2,1-3H3,(H,16,20)
• InChIKey: LWLBPHMPHHBZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)thiomorpholine-4-carboxamide
• 别名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.760288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79041237
• LogD (pH = 7.4): 0.7903946
• Log P: 0.7904126
• 摩尔折射率: 91.383 cm^3
• 极化性: 33.889538 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.4
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 2