2-amino-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 321892
• 分子式: C16H13N5O3S
• 平均质量: 355.37112
• 单一同位素质量: 355.0739103
• SMILES: n1c(onc1CNC(=O)c1cc2c(nc(s2)N)c(c1)C)c1occc1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H13N5O3S/c1-8-5-9(6-11-13(8)20-16(17)25-11)14(22)18-7-12-19-15(24-21-12)10-3-2-4-23-10/h2-6H,7H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: ZHUIFFLQRIIVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.268673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.577774
• LogD (pH = 7.4): 2.6096363
• Log P: 2.610059
• 摩尔折射率: 102.5506 cm^3
• 极化性: 35.109756 Å^3
• 极化表面积: 120.07 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 120.07 Å^2
• 可自由旋转的化学键: 4