5-(2,6-difluorophenoxymethyl)-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 403926
• 分子式: C22H20F2N2O4
• 平均质量: 414.4020064
• 单一同位素质量: 414.13911357
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H20F2N2O4/c1-28-15-6-2-5-14(11-15)20-9-4-10-26(20)22(27)19-12-16(30-25-19)13-29-21-17(23)7-3-8-18(21)24/h2-3,5-8,11-12,20H,4,9-10,13H2,1H3
• InChIKey: HEGKDLQWZQKURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(2,6-difluorophenoxy)methyl]-3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8262072
• LogD (pH = 7.4): 3.8262072
• Log P: 3.8262072
• 摩尔折射率: 105.6729 cm^3
• 极化性: 39.463993 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.49
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5