N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 475134
• 分子式: C21H17N5O3S
• 平均质量: 419.45638
• 单一同位素质量: 419.10521043
• SMILES: n12c(C(=O)N(Cc3cc4c(non4)cc3)C)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H17N5O3S/c1-25(10-13-6-7-16-17(8-13)24-29-23-16)20(27)19-12-30-21-22-18(11-26(19)21)14-4-3-5-15(9-14)28-2/h3-9,11-12H,10H2,1-2H3
• InChIKey: NUKHJWHVMJEULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.959585
• LogD (pH = 7.4): 2.961125
• Log P: 2.9611444
• 摩尔折射率: 124.1785 cm^3
• 极化性: 44.199745 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.36
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4