N-{6-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide

• ChemBase编号: 330351
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2c(s1)cc(n1c(ncc1)C1CC(OCC1)(C)C)cc2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc2c(s1)cc(cc2)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12(24)21-18-22-15-5-4-14(10-16(15)26-18)23-8-7-20-17(23)13-6-9-25-19(2,3)11-13/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,21,22,24)
• InChIKey: QFXVRSQOLQQRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide
• IUPAC传统名: N-{6-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide
• 别名: N-{6-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.771704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1937351
• LogD (pH = 7.4): 2.9725232
• Log P: 3.0398188
• 摩尔折射率: 111.6618 cm^3
• 极化性: 40.369698 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3