3-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 682925
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c1([nH]c(=O)[nH]n1)C1N(Cc2nc(oc2C)c2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC1c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H20FN5O3/c1-10-13(9-24-7-3-4-14(24)16-21-18(25)23-22-16)20-17(27-10)11-5-6-12(19)15(8-11)26-2/h5-6,8,14H,3-4,7,9H2,1-2H3,(H2,21,22,23,25)
• InChIKey: ADDWQDMXQLFVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.384783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4728187
• LogD (pH = 7.4): 1.8563256
• Log P: 1.9065925
• 摩尔折射率: 105.6116 cm^3
• 极化性: 36.639763 Å^3
• 极化表面积: 91.99 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: 2
• Log P: 1.61
• LOG S: -3.57
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 4