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

• ChemBase编号: 601440
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)c(nco1)C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1ocnc1C)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O2/c1-19-6-3-4-8-23(19)17-28-12-9-21(10-13-28)15-29(16-22-7-5-11-26-14-22)25(30)24-20(2)27-18-31-24/h3-8,11,14,18,21H,9-10,12-13,15-17H2,1-2H3
• InChIKey: ITWMRTSKCKZGAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8681136
• LogD (pH = 7.4): 0.687393
• Log P: 2.496603
• 摩尔折射率: 122.4868 cm^3
• 极化性: 46.491734 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: 2.56
• LOG S: -3.08
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7