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

• ChemBase编号: 441878
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: n1c(onc1CC1CC1)CN1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H20ClN3O/c18-15-3-1-2-13(9-15)14-6-7-21(10-14)11-17-19-16(20-22-17)8-12-4-5-12/h1-3,9,12,14H,4-8,10-11H2
• InChIKey: UXVWSAFMTDXLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-3-(cyclopropylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-3-(cyclopropylmethyl)-1,2,4-oxadiazole
• 别名: 5-{[3-(3-chlorophenyl)-1-pyrrolidinyl]methyl}-3-(cyclopropylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.220188
• LogD (pH = 7.4): 3.6247027
• Log P: 3.7880185
• 摩尔折射率: 88.0549 cm^3
• 极化性: 33.386276 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.7
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5