N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 617593
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1nc2c([nH]1)cccc2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H20N4O2S/c1-16(2)15(22)20-12(9-23-16)14(21)17-8-7-13-18-10-5-3-4-6-11(10)19-13/h3-6,12H,7-9H2,1-2H3,(H,17,21)(H,18,19)(H,20,22)
• InChIKey: YUNMPPNLGOWQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.000659
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.57815653
• LogD (pH = 7.4): 0.80093795
• Log P: 0.80486566
• 摩尔折射率: 89.3825 cm^3
• 极化性: 35.970955 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.5
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4