N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 738049
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H23N3O2S/c25-20(19-13-23-10-11-27-21(23)22-19)24(17-6-7-17)12-15-4-8-18(9-5-15)26-14-16-2-1-3-16/h4-5,8-11,13,16-17H,1-3,6-7,12,14H2
• InChIKey: WHCZWKDXEKGJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7345743
• LogD (pH = 7.4): 3.7346053
• Log P: 3.7346058
• 摩尔折射率: 116.8422 cm^3
• 极化性: 40.20774 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7