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

• ChemBase编号: 572914
• 分子式: C20H25F2N3O3
• 平均质量: 393.4276064
• 单一同位素质量: 393.18639812
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCCN1CCCCC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCCN1CCCCC1)C
• InChI: InChI=1S/C20H25F2N3O3/c1-24(8-5-11-25-9-3-2-4-10-25)20(26)18-13-16(28-23-18)14-27-19-7-6-15(21)12-17(19)22/h6-7,12-13H,2-5,8-11,14H2,1H3
• InChIKey: KIJXOZMMRRQPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49395034
• LogD (pH = 7.4): 1.0841442
• Log P: 2.7228112
• 摩尔折射率: 102.4124 cm^3
• 极化性: 38.079056 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: 3.04
• LOG S: -3.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8