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

• ChemBase编号: 686263
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(ncs2)C)CCC1
• Canonical SMILES: Cc1ncsc1CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-12-15(23-11-18-12)10-21-9-5-8-14(21)17-19-16(20-22-17)13-6-3-2-4-7-13/h2-4,6-7,11,14H,5,8-10H2,1H3
• InChIKey: PTSUCYXXDZFYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-3-phenyl-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): 1.6896743
• LogD (pH = 7.4): 3.2149613
• Log P: 3.4516058
• 摩尔折射率: 101.4378 cm^3
• 极化性: 34.84443 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.79
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4