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

• ChemBase编号: 356956
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H34FN3O3/c1-18(2)23-14-24(32-27-23)25(30)29(17-21-7-5-13-31-21)15-19-9-11-28(12-10-19)16-20-6-3-4-8-22(20)26/h3-4,6,8,14,18-19,21H,5,7,9-13,15-17H2,1-2H3
• InChIKey: NBCBLSSBMTWUQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2140918
• LogD (pH = 7.4): 2.980677
• Log P: 3.7038481
• 摩尔折射率: 123.395 cm^3
• 极化性: 46.72852 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: 3.78
• LOG S: -4.05
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7