3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 329349
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: n1c(oc(n1)CCC(=O)NCC1(N2CCOCC2)CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H30N4O5/c28-20(24-15-23(8-2-1-3-9-23)27-10-12-29-13-11-27)6-7-21-25-26-22(32-21)17-4-5-18-19(14-17)31-16-30-18/h4-5,14H,1-3,6-13,15-16H2,(H,24,28)
• InChIKey: YDHIUIGTRNCLFA-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-{[1-(morpholin-4-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(4-morpholinyl)cyclohexyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.175605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.44683167
• LogD (pH = 7.4): 1.1669217
• Log P: 1.4905335
• 摩尔折射率: 127.9024 cm^3
• 极化性: 45.970932 Å^3
• 极化表面积: 98.95 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: 8
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 7