1-({4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 442583
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nc(oc1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H18N6O3/c1-12-18(23-28-22-12)16-7-4-8-25(16)19(26)14-10-27-17(21-14)9-24-11-20-13-5-2-3-6-15(13)24/h2-3,5-6,10-11,16H,4,7-9H2,1H3
• InChIKey: OFPRJAZCXUTESP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7728503
• LogD (pH = 7.4): 1.0449879
• Log P: 1.050468
• 摩尔折射率: 99.3528 cm^3
• 极化性: 37.976646 Å^3
• 极化表面积: 103.08 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: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.99
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 4