N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 333157
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1c(oc(n1)CCC(=O)NCc1nc(sc1)Cc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1CCCCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2S/c27-19(11-12-20-25-26-22(28-20)17-9-5-2-6-10-17)23-14-18-15-29-21(24-18)13-16-7-3-1-4-8-16/h1,3-4,7-8,15,17H,2,5-6,9-14H2,(H,23,27)
• InChIKey: HJUCNWCHVCVACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.74676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.977654
• LogD (pH = 7.4): 2.9780507
• Log P: 2.9780557
• 摩尔折射率: 113.1408 cm^3
• 极化性: 42.992558 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: 2.38
• LOG S: -6.35
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8