2-{1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 399723
• 分子式: C20H17F2N3O3
• 平均质量: 385.3640864
• 单一同位素质量: 385.12379786
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C20H17F2N3O3/c21-13-5-3-8-17(19(13)22)27-12-18-24-15(11-28-18)20(26)25-10-4-7-16(25)14-6-1-2-9-23-14/h1-3,5-6,8-9,11,16H,4,7,10,12H2
• InChIKey: YMCAOJPRIGVAHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• 别名: 2-[1-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-pyrrolidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7161167
• LogD (pH = 7.4): 2.7301958
• Log P: 2.7303784
• 摩尔折射率: 95.3226 cm^3
• 极化性: 36.061695 Å^3
• 极化表面积: 68.46 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: 1.89
• LOG S: -4.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5