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

• ChemBase编号: 713697
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C21H27N3O4/c1-14-4-8-17(27-14)12-22-20(25)9-5-15-3-2-10-24(13-15)21(26)18-11-19(28-23-18)16-6-7-16/h4,8,11,15-16H,2-3,5-7,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: CNWDIYGHFUZEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8302135
• LogD (pH = 7.4): 1.8302132
• Log P: 1.8302137
• 摩尔折射率: 104.696 cm^3
• 极化性: 39.21311 Å^3
• 极化表面积: 88.58 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.47
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 7