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

• ChemBase编号: 330519
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C)C
• InChI: InChI=1S/C28H37N5O3/c1-20(2)16-24-18-25(30-36-24)28(35)32-14-10-22(11-15-32)26(17-23-9-6-5-8-21(23)3)31(4)27(34)19-33-13-7-12-29-33/h5-9,12-13,18,20,22,26H,10-11,14-17,19H2,1-4H3
• InChIKey: VAPJNVDBYFBTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.878252
• LogD (pH = 7.4): 3.878363
• Log P: 3.8783643
• 摩尔折射率: 151.8447 cm^3
• 极化性: 53.106358 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.25
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 8