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

• ChemBase编号: 332836
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c12nc(cn1CCS2)CN1C(=O)CCC1CCNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C20H26N4O2S/c1-26-18-4-2-3-15(11-18)12-21-8-7-17-5-6-19(25)24(17)14-16-13-23-9-10-27-20(23)22-16/h2-4,11,13,17,21H,5-10,12,14H2,1H3
• InChIKey: MBXBWIOUDWXGQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.45974
• LogD (pH = 7.4): -0.34479138
• Log P: 1.7585999
• 摩尔折射率: 107.8987 cm^3
• 极化性: 41.92851 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7