5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrrolidin-2-one

• ChemBase编号: 547013
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: c12nc(cn1ccs2)CN1C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1cn2c(n1)scc2
• InChI: InChI=1S/C20H23FN4O2S/c21-15-1-4-18(5-2-15)27-11-9-22-8-7-17-3-6-19(26)25(17)14-16-13-24-10-12-28-20(24)23-16/h1-2,4-5,10,12-13,17,22H,3,6-9,11,14H2
• InChIKey: MRFWTRWCPSUEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3709962
• LogD (pH = 7.4): -0.26771322
• Log P: 1.8120916
• 摩尔折射率: 116.728 cm^3
• 极化性: 40.53008 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.25
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9