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

• ChemBase编号: 538714
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: n12c(C(=O)N3CC(C(=O)NCC)CC3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O3S/c1-3-21-18(25)14-7-8-23(10-14)19(26)17-12-28-20-22-16(11-24(17)20)13-5-4-6-15(9-13)27-2/h4-6,9,11-12,14H,3,7-8,10H2,1-2H3,(H,21,25)
• InChIKey: YNBOVNVQYFQUOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4430679
• LogD (pH = 7.4): 1.4446198
• Log P: 1.4446396
• 摩尔折射率: 118.5835 cm^3
• 极化性: 41.66806 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5