N-benzyl-6,6-dimethyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)thiomorpholine-3-carboxamide

• ChemBase编号: 741393
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: N1C(C(=O)N(Cc2nccs2)Cc2ccccc2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O2S2/c1-18(2)17(23)20-14(12-25-18)16(22)21(11-15-19-8-9-24-15)10-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,20,23)
• InChIKey: CNSOWFNDTICTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6,6-dimethyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)thiomorpholine-3-carboxamide
• IUPAC传统名: N-benzyl-6,6-dimethyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)thiomorpholine-3-carboxamide
• 别名: N-benzyl-6,6-dimethyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.76884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8883412
• LogD (pH = 7.4): 1.8883697
• Log P: 1.8885367
• 摩尔折射率: 100.4903 cm^3
• 极化性: 39.043564 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.65
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5