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

• ChemBase编号: 570457
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: c12nc(cn1CCS2)CNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H17N3O2S/c16-11(10-3-1-2-5-17-10)13-7-9-8-15-4-6-18-12(15)14-9/h8,10H,1-7H2,(H,13,16)
• InChIKey: CGXFEZCSHFPKDZ-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}oxane-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}oxane-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.957392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83193916
• LogD (pH = 7.4): 0.8734381
• Log P: 0.87399644
• 摩尔折射率: 70.1116 cm^3
• 极化性: 27.18148 Å^3
• 极化表面积: 56.15 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: 1
• Log P: -0.89
• LOG S: -1.7
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3