5-fluoro-2-{1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 326174
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H19FN4O3/c1-10-12(9-25-2)16(22-26-10)18(24)23-7-3-4-15(23)17-20-13-6-5-11(19)8-14(13)21-17/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,20,21)
• InChIKey: WDNDBOHTMAGVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8321638
• LogD (pH = 7.4): 1.9397161
• Log P: 1.9413254
• 摩尔折射率: 93.0694 cm^3
• 极化性: 35.553146 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4