N-(oxolan-2-ylmethyl)-6-phenyl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 488509
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: n12c(C(=O)N(Cc3ccncc3)CC3OCCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H22N4O2S/c28-22(26(14-19-7-4-12-29-19)13-17-8-10-24-11-9-17)21-16-30-23-25-20(15-27(21)23)18-5-2-1-3-6-18/h1-3,5-6,8-11,15-16,19H,4,7,12-14H2
• InChIKey: HDTDJAVEBMQRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-6-phenyl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-6-phenyl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-phenyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8585181
• LogD (pH = 7.4): 2.96807
• Log P: 2.9697096
• 摩尔折射率: 127.7363 cm^3
• 极化性: 45.46636 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.94
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6