5-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-3-cyclopropyl-1,2,4-oxadiazole

• ChemBase编号: 437686
• 分子式: C17H19ClFN3O2
• 平均质量: 351.8030632
• 单一同位素质量: 351.11498276
• SMILES: n1c(noc1COc1cc(c(c(c1)F)CN1CCCC1)Cl)C1CC1
• Canonical SMILES: Fc1cc(OCc2onc(n2)C2CC2)cc(c1CN1CCCC1)Cl
• InChI: InChI=1S/C17H19ClFN3O2/c18-14-7-12(8-15(19)13(14)9-22-5-1-2-6-22)23-10-16-20-17(21-24-16)11-3-4-11/h7-8,11H,1-6,9-10H2
• InChIKey: AYAJBIZRMXHGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-3-cyclopropyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-3-cyclopropyl-1,2,4-oxadiazole
• 别名: 5-{[3-chloro-5-fluoro-4-(1-pyrrolidinylmethyl)phenoxy]methyl}-3-cyclopropyl-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): 2.1213536
• LogD (pH = 7.4): 3.556377
• Log P: 3.7351894
• 摩尔折射率: 90.2054 cm^3
• 极化性: 33.90348 Å^3
• 极化表面积: 51.39 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: 1.82
• LOG S: -2.31
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6