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

• ChemBase编号: 674196
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CC(C)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H37N3O2/c1-5-28(25(29)24-17-23(30-26-24)16-19(2)3)18-21-10-13-27(14-11-21)15-12-22-9-7-6-8-20(22)4/h6-9,17,19,21H,5,10-16,18H2,1-4H3
• InChIKey: DUMOSBMEOPABKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5264028
• LogD (pH = 7.4): 2.9653099
• Log P: 4.846076
• 摩尔折射率: 124.2496 cm^3
• 极化性: 46.937508 Å^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.9