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

• ChemBase编号: 428236
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C21H29N3O4/c1-14(2)18-11-19(28-23-18)21(26)24-10-4-5-16(13-24)7-9-20(25)22-12-17-8-6-15(3)27-17/h6,8,11,14,16H,4-5,7,9-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: LOTVVBOKLMODDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.308625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1159253
• LogD (pH = 7.4): 2.1159256
• Log P: 2.115926
• 摩尔折射率: 106.3953 cm^3
• 极化性: 39.926926 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: 1.94
• LOG S: -5.33
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 6