5-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 698037
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(c(ccc2OC)F)F)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCC1c1onc(n1)C(C)C)F)F
• InChI: InChI=1S/C17H21F2N3O2/c1-10(2)16-20-17(24-21-16)13-5-4-8-22(13)9-11-14(23-3)7-6-12(18)15(11)19/h6-7,10,13H,4-5,8-9H2,1-3H3
• InChIKey: HXYMSBFAGJYPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[1-(2,3-difluoro-6-methoxybenzyl)-2-pyrrolidinyl]-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.698115
• LogD (pH = 7.4): 3.9585443
• Log P: 3.963118
• 摩尔折射率: 87.1645 cm^3
• 极化性: 32.424843 Å^3
• 极化表面积: 51.39 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: 2.34
• LOG S: -2.65
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5