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

• ChemBase编号: 555476
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(CC(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)nonc1C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C19H26N4O4/c1-13-5-7-16(26-13)11-20-18(24)8-6-15-4-3-9-23(12-15)19(25)10-17-14(2)21-27-22-17/h5,7,15H,3-4,6,8-12H2,1-2H3,(H,20,24)
• InChIKey: KCDMDLSHJFEOAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.524838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54271835
• LogD (pH = 7.4): 0.5427182
• Log P: 0.54271847
• 摩尔折射率: 99.9244 cm^3
• 极化性: 37.46198 Å^3
• 极化表面积: 101.47 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: 2.41
• LOG S: -3.54
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 7