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

• ChemBase编号: 400541
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)c1cn2c(n1)scc2)Cc1cccnc1
• InChI: InChI=1S/C25H26N4O4S/c1-31-22-5-4-18(11-23(22)33-17-20-6-9-32-16-20)13-29(14-19-3-2-7-26-12-19)24(30)21-15-28-8-10-34-25(28)27-21/h2-5,7-8,10-12,15,20H,6,9,13-14,16-17H2,1H3
• InChIKey: WZXLHEGALHDMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3395176
• LogD (pH = 7.4): 2.41079
• Log P: 2.4117997
• 摩尔折射率: 140.6006 cm^3
• 极化性: 49.18451 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.15
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 8