2-ethyl-4-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 440875
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-19-22-16(2)20(26-19)21(25)23-18-12-8-14-24(15-18)13-7-11-17-9-5-4-6-10-17/h4-6,9-10,18H,3,7-8,11-15H2,1-2H3,(H,23,25)
• InChIKey: YALMLAKLABRNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.042872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17909986
• LogD (pH = 7.4): 1.9531955
• Log P: 2.8063376
• 摩尔折射率: 103.478 cm^3
• 极化性: 39.566948 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.71
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6