N,6,6-trimethyl-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiomorpholine-3-carboxamide

• ChemBase编号: 392390
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: n1c(scc1CN(C(=O)C1NC(=O)C(SC1)(C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2S2/c1-18(2)17(23)20-14(11-25-18)16(22)21(3)9-13-10-24-15(19-13)12-7-5-4-6-8-12/h4-8,10,14H,9,11H2,1-3H3,(H,20,23)
• InChIKey: FGTPJCJPVUNNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,6-trimethyl-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiomorpholine-3-carboxamide
• IUPAC传统名: N,6,6-trimethyl-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiomorpholine-3-carboxamide
• 别名: N,6,6-trimethyl-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-thiomorpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.899347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1970298
• LogD (pH = 7.4): 2.197016
• Log P: 2.1971393
• 摩尔折射率: 111.1301 cm^3
• 极化性: 39.7122 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4