6-methyl-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 420403
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(no2)c2sccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H19N5OS/c1-12-6-7-13-14(10-12)21-18(20-13)15-4-2-8-24(15)11-17-22-19(23-25-17)16-5-3-9-26-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,21)
• InChIKey: DLSOIMMGZQLHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 6-methyl-2-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5717866
• LogD (pH = 7.4): 4.140352
• Log P: 4.155277
• 摩尔折射率: 112.0224 cm^3
• 极化性: 40.064846 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.64
• LOG S: -4.71
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4