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

• ChemBase编号: 358664
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CC(C)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)10-18-19-17(20-23-18)12-21-9-5-8-16(21)14-6-4-7-15(11-14)22-3/h4,6-7,11,13,16H,5,8-10,12H2,1-3H3
• InChIKey: FJFQONYMQDTHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 5-isobutyl-3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-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): 2.995281
• LogD (pH = 7.4): 3.7219946
• Log P: 3.7466838
• 摩尔折射率: 91.2317 cm^3
• 极化性: 34.834175 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: 3.33
• LOG S: -3.34
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6