2-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 818361
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H18N4OS/c1-12-7-10-23-15(12)11-21-9-4-6-14(21)17-19-16(20-22-17)13-5-2-3-8-18-13/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3
• InChIKey: LVOJFDRTLOVGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[(3-methyl-2-thienyl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.642223
• LogD (pH = 7.4): 3.4125156
• Log P: 4.087219
• 摩尔折射率: 101.256 cm^3
• 极化性: 34.836765 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: 2.72
• LOG S: -2.9
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4