N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide

• ChemBase编号: 587786
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(CCn1c(=O)oc2c1cc(C)cc2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H16N4O3S/c1-11-2-3-14-13(8-11)21(17(23)24-14)5-4-15(22)18-9-12-10-20-6-7-25-16(20)19-12/h2-3,6-8,10H,4-5,9H2,1H3,(H,18,22)
• InChIKey: ZYJPXHMSBSIKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.721517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4567835
• LogD (pH = 7.4): 1.466666
• Log P: 1.4667935
• 摩尔折射率: 103.469 cm^3
• 极化性: 34.95751 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.93
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5