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

• ChemBase编号: 843549
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)ncoc1C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H25N3O4/c1-13-5-7-16(26-13)10-20-17(23)8-6-15-4-3-9-22(11-15)19(24)18-14(2)25-12-21-18/h5,7,12,15H,3-4,6,8-11H2,1-2H3,(H,20,23)
• InChIKey: SJGWWSBKFMKPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9837902
• LogD (pH = 7.4): 0.9837898
• Log P: 0.98379034
• 摩尔折射率: 96.77 cm^3
• 极化性: 36.26426 Å^3
• 极化表面积: 88.58 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.19
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 6