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

• ChemBase编号: 637295
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C17H18N4O2/c1-12-18-14-6-2-3-7-16(14)21(12)11-13-10-15(19-23-13)17(22)20-8-4-5-9-20/h2-3,6-7,10H,4-5,8-9,11H2,1H3
• InChIKey: FHKSQYSGTIJBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0556134
• LogD (pH = 7.4): 1.6836514
• Log P: 1.7049047
• 摩尔折射率: 86.2788 cm^3
• 极化性: 33.223194 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.55
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3