N-[2-methyl-2-(morpholin-4-yl)propyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 543014
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(oc(n1)CCC(=O)NCC(N1CCOCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(NCC(N1CCOCC1)(C)C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-19(2,23-10-12-25-13-11-23)14-20-16(24)8-9-17-21-22-18(26-17)15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,20,24)
• InChIKey: DTWYJJBEPRTMDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.442948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46880355
• LogD (pH = 7.4): 0.7458712
• Log P: 0.8414125
• 摩尔折射率: 110.2887 cm^3
• 极化性: 38.676464 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.56
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7