N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 506186
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H27F2N3O3/c23-16-5-6-21(19(24)11-16)29-14-18-12-20(26-30-18)22(28)25-13-15-7-9-27(10-8-15)17-3-1-2-4-17/h5-6,11-12,15,17H,1-4,7-10,13-14H2,(H,25,28)
• InChIKey: QZABVATUARUTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-5-[(2,4-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.180722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05523667
• LogD (pH = 7.4): 0.7820113
• Log P: 3.4122734
• 摩尔折射率: 109.1715 cm^3
• 极化性: 41.021084 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.71
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7