6-methyl-2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 792358
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H21N3O2S/c1-12-5-7-14-15(10-12)21-18(20-14)16-4-3-9-22(16)19(23)17-8-6-13(24-17)11-25-2/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,20,21)
• InChIKey: ONBJZXMXZGMTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 6-methyl-2-(1-{5-[(methylthio)methyl]-2-furoyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.60343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0194657
• LogD (pH = 7.4): 3.1791444
• Log P: 3.1816802
• 摩尔折射率: 100.0253 cm^3
• 极化性: 39.079952 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4