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

• ChemBase编号: 500626
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H37N3O3/c1-19(2)25-15-24(27-32-25)26(30)29(18-23-9-6-14-31-23)16-21-10-12-28(13-11-21)17-22-8-5-4-7-20(22)3/h4-5,7-8,15,19,21,23H,6,9-14,16-18H2,1-3H3
• InChIKey: BVVUKTZWORWRPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96012694
• LogD (pH = 7.4): 2.4443803
• Log P: 4.252581
• 摩尔折射率: 128.3227 cm^3
• 极化性: 48.815804 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.15
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7