N-cyclopropyl-N-(thiophen-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 314975
• 分子式: C14H13N3OS2
• 平均质量: 303.40252
• 单一同位素质量: 303.05000405
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H13N3OS2/c18-13(12-8-16-4-6-20-14(16)15-12)17(11-1-2-11)7-10-3-5-19-9-10/h3-6,8-9,11H,1-2,7H2
• InChIKey: CVCKPBWYJZKVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(thiophen-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(thiophen-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-cyclopropyl-N-(3-thienylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4475415
• LogD (pH = 7.4): 2.4475727
• Log P: 2.4475732
• 摩尔折射率: 90.9418 cm^3
• 极化性: 29.75417 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.74
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4