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

• ChemBase编号: 489802
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1noc(c1)CC(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H34FN3O3/c1-18(2)14-21-15-23(26-31-21)24(29)28(12-13-30-3)16-19-8-10-27(11-9-19)17-20-6-4-5-7-22(20)25/h4-7,15,18-19H,8-14,16-17H2,1-3H3
• InChIKey: ULAYPRLDDJEYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2931563
• LogD (pH = 7.4): 3.0597408
• Log P: 3.7829118
• 摩尔折射率: 120.9647 cm^3
• 极化性: 45.615738 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8