methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 384242
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(co2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H17FN4O3/c1-24-17(23)13-9-25-15(19-13)8-22-6-2-3-14(22)16-20-11-5-4-10(18)7-12(11)21-16/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,20,21)
• InChIKey: VRJNZRRZJOVTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.477216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8807364
• LogD (pH = 7.4): 2.1584048
• Log P: 1.9633812
• 摩尔折射率: 86.6432 cm^3
• 极化性: 34.353336 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.24
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5