3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 549608
• 分子式: C22H25ClN4O2S
• 平均质量: 444.9775
• 单一同位素质量: 444.13867474
• SMILES: c1(nnc(o1)CCC(=O)NCc1nc(sc1)C(C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCc1csc(n1)C(C)C)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN4O2S/c1-14(2)20-25-17(13-30-20)12-24-18(28)8-9-19-26-27-21(29-19)22(10-3-11-22)15-4-6-16(23)7-5-15/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,28)
• InChIKey: UTFCQRZJAWMYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.613295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.791362
• LogD (pH = 7.4): 3.7919562
• Log P: 3.7919636
• 摩尔折射率: 128.3135 cm^3
• 极化性: 44.889027 Å^3
• 极化表面积: 80.91 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: 2.89
• LOG S: -7.19
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7