N-ethyl-1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-3-carboxamide

• ChemBase编号: 558769
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n12c(C(=O)N3CC(C(=O)NCC)CC3)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC
• InChI: InChI=1S/C21H24N4O2S/c1-3-14-5-7-15(8-6-14)17-12-25-18(13-28-21(25)23-17)20(27)24-10-9-16(11-24)19(26)22-4-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,22,26)
• InChIKey: BEZQHQLWYVXRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.27101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5586917
• LogD (pH = 7.4): 2.5602806
• Log P: 2.5603008
• 摩尔折射率: 121.7625 cm^3
• 极化性: 42.738464 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.37
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5