N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 706271
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: c12nc(cn1CCS2)CNC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C13H18N4O2S2/c1-13(2)11(19)16-9(7-21-13)10(18)14-5-8-6-17-3-4-20-12(17)15-8/h6,9H,3-5,7H2,1-2H3,(H,14,18)(H,16,19)
• InChIKey: NPMJCERYBAOGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.795911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2343024
• LogD (pH = 7.4): 0.27565083
• Log P: 0.27636302
• 摩尔折射率: 84.2413 cm^3
• 极化性: 32.628086 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.34
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3