2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 329248
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3OS/c1-2-5-16-15(4-1)20-19(21-16)13-10-22(11-13)12-14-7-8-18(24-14)17-6-3-9-23-17/h1-2,4-5,7-8,13,17H,3,6,9-12H2,(H,20,21)
• InChIKey: SZUAFOZZHZJHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}azetidin-3-yl)-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.78

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.153226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9821579
• LogD (pH = 7.4): 2.8370912
• Log P: 3.4030073
• 摩尔折射率: 95.6904 cm^3
• 极化性: 38.30466 Å^3
• 极化表面积: 41.15 Å^2