N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 345123
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H36N4O3/c30-22(11-13-24-28-27-23(32-24)12-10-21-8-4-3-5-9-21)26-20-25(14-6-1-2-7-15-25)29-16-18-31-19-17-29/h3-5,8-9H,1-2,6-7,10-20H2,(H,26,30)
• InChIKey: AWURYBCDUFLMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-{[1-(4-morpholinyl)cycloheptyl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.318285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5483347
• LogD (pH = 7.4): 2.2410889
• Log P: 2.6890717
• 摩尔折射率: 125.3985 cm^3
• 极化性: 48.155094 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9