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

• ChemBase编号: 697563
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(noc(c1)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-4-25(22(26)21-15-18(3)27-23-21)16-19-9-12-24(13-10-19)14-11-20-8-6-5-7-17(20)2/h5-8,15,19H,4,9-14,16H2,1-3H3
• InChIKey: LKNBWVYYOJACHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2722926
• LogD (pH = 7.4): 1.7111996
• Log P: 3.591966
• 摩尔折射率: 110.576 cm^3
• 极化性: 41.410904 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: 2.96
• LOG S: -3.82
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6