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

• ChemBase编号: 862619
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O/c1-3-9-19(10-4-2)11-6-12-23(19)14-17-21-18(22-24-17)15-7-5-8-16(20)13-15/h3-5,7-8,13H,1-2,6,9-12,14H2
• InChIKey: VETVWCALTIWLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-(3-chlorophenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-(3-chlorophenyl)-1,2,4-oxadiazole
• 别名: 3-(3-chlorophenyl)-5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-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): 1.8608059
• LogD (pH = 7.4): 3.5544076
• Log P: 5.062766
• 摩尔折射率: 109.6959 cm^3
• 极化性: 38.1502 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.89
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7