N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 604308
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1nocc1)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccon1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-20-11-8-16(9-12-20)21(18(22)17-10-14-23-19-17)13-7-15-5-3-2-4-6-15/h2-6,10,14,16H,7-9,11-13H2,1H3
• InChIKey: ZQWFAAOPCDSSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6705454
• LogD (pH = 7.4): 1.100259
• Log P: 2.0615745
• 摩尔折射率: 90.8185 cm^3
• 极化性: 34.276962 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5