3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 654434
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)nonc1C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C18H24N4O4/c1-12-5-7-15(25-12)10-19-16(23)8-6-14-4-3-9-22(11-14)18(24)17-13(2)20-26-21-17/h5,7,14H,3-4,6,8-11H2,1-2H3,(H,19,23)
• InChIKey: PFBIYSMDGYMRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.562553
• LogD (pH = 7.4): 0.5625525
• Log P: 0.56255305
• 摩尔折射率: 95.873 cm^3
• 极化性: 35.441193 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.95
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 6