1-cyclopentyl-4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 825949
• 分子式: C20H21F2N3O4
• 平均质量: 405.3952464
• 单一同位素质量: 405.15001261
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H21F2N3O4/c21-13-5-6-18(16(22)9-13)28-12-15-10-17(23-29-15)20(27)24-7-8-25(19(26)11-24)14-3-1-2-4-14/h5-6,9-10,14H,1-4,7-8,11-12H2
• InChIKey: WZHGCACSJANBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0954106
• LogD (pH = 7.4): 2.0954106
• Log P: 2.0954106
• 摩尔折射率: 99.5303 cm^3
• 极化性: 37.15766 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.96
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5