3-(1-{[2-(4-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: 349226
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1([nH]c(=O)[nH]n1)C1N(Cc2nc(oc2C)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21N5O3/c1-11-14(19-17(26-11)12-5-7-13(25-2)8-6-12)10-23-9-3-4-15(23)16-20-18(24)22-21-16/h5-8,15H,3-4,9-10H2,1-2H3,(H2,20,21,22,24)
• InChIKey: FKUPHBIVUSSXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-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-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-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: 8.384967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3109816
• LogD (pH = 7.4): 1.7128757
• Log P: 1.7638905
• 摩尔折射率: 105.3952 cm^3
• 极化性: 36.91566 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: 1.59
• LOG S: -3.16
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 4