N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 503384
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-7-20-19(16-22-26-20)21(25)24(18-11-13-23(2)14-12-18)15-10-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3
• InChIKey: WNEJZIJJQVFEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-5-propyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08768259
• LogD (pH = 7.4): 1.8566475
• Log P: 2.8423765
• 摩尔折射率: 105.4652 cm^3
• 极化性: 39.718845 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.02
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7