2-(phenoxymethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 449451
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CNC(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-15(2)23-10-8-16(9-11-23)12-21-20(24)18-13-26-19(22-18)14-25-17-6-4-3-5-7-17/h3-7,13,15-16H,8-12,14H2,1-2H3,(H,21,24)
• InChIKey: FDOPJHJLPIIUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1-isopropyl-4-piperidinyl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2155905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1423385
• LogD (pH = 7.4): 0.02116583
• Log P: 2.276062
• 摩尔折射率: 100.2098 cm^3
• 极化性: 38.63487 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: 2.84
• LOG S: -3.61
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6