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

• ChemBase编号: 398030
• 分子式: C23H34FN3O3
• 平均质量: 419.5327632
• 单一同位素质量: 419.25842018
• SMILES: C1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)ON=C(C1)C(C)C
• Canonical SMILES: COCCN(C(=O)C1ON=C(C1)C(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H34FN3O3/c1-17(2)21-14-22(30-25-21)23(28)27(12-13-29-3)15-18-8-10-26(11-9-18)16-19-6-4-5-7-20(19)24/h4-7,17-18,22H,8-16H2,1-3H3
• InChIKey: QGIDJXUVUSZWDU-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)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-isopropyl-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-isopropyl-N-(2-methoxyethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.362027
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81093603
• LogD (pH = 7.4): 2.5902045
• Log P: 3.3135397
• 摩尔折射率: 115.4276 cm^3
• 极化性: 44.692066 Å^3
• 极化表面积: 54.37 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 7