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

• ChemBase编号: 863946
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(noc(c1)C)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H30N4O2/c1-19-6-3-4-8-23(19)18-28-12-9-21(10-13-28)16-29(17-22-7-5-11-26-15-22)25(30)24-14-20(2)31-27-24/h3-8,11,14-15,21H,9-10,12-13,16-18H2,1-2H3
• InChIKey: FRRNLYQDUFKBDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08858067
• LogD (pH = 7.4): 1.6440874
• Log P: 3.4532974
• 摩尔折射率: 123.5281 cm^3
• 极化性: 46.49543 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.47
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7