3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}propanamide

• ChemBase编号: 522679
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C20H29N5O3/c1-15-13-16(24-28-15)19-23-22-18(27-19)8-7-17(26)21-14-20(9-3-4-10-20)25-11-5-2-6-12-25/h13H,2-12,14H2,1H3,(H,21,26)
• InChIKey: GAYQMAGSXVTBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}propanamide
• IUPAC传统名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}propanamide
• 别名: 3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(1-piperidinyl)cyclopentyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.150184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9255353
• LogD (pH = 7.4): -0.58957005
• Log P: 1.441555
• 摩尔折射率: 116.8217 cm^3
• 极化性: 40.58201 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.83
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7