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

• ChemBase编号: 413082
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1noc(c1)CCC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H32FN3O3/c1-3-6-20-15-22(25-30-20)23(28)27(13-14-29-2)16-18-9-11-26(12-10-18)17-19-7-4-5-8-21(19)24/h4-5,7-8,15,18H,3,6,9-14,16-17H2,1-2H3
• InChIKey: NYOVBEDXTMRAAI-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-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0061371
• LogD (pH = 7.4): 2.7727218
• Log P: 3.4958928
• 摩尔折射率: 116.4161 cm^3
• 极化性: 43.780167 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: 3.36
• LOG S: -3.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7