3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide

• ChemBase编号: 313676
• 分子式: C19H17N5O4S
• 平均质量: 411.43438
• 单一同位素质量: 411.10012505
• SMILES: c12n(cc(n1)CNC(=O)CCc1oc(nn1)c1cc3c(OCO3)cc1)cc(s2)C
• Canonical SMILES: O=C(NCc1cn2c(n1)sc(c2)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O4S/c1-11-8-24-9-13(21-19(24)29-11)7-20-16(25)4-5-17-22-23-18(28-17)12-2-3-14-15(6-12)27-10-26-14/h2-3,6,8-9H,4-5,7,10H2,1H3,(H,20,25)
• InChIKey: SJQNIQHIXALMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.521908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.215912
• LogD (pH = 7.4): 1.2388601
• Log P: 1.2391609
• 摩尔折射率: 126.5061 cm^3
• 极化性: 39.85616 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.46
• LOG S: -4.73
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6