3-methyl-4-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 612589
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-15-7-6-10-18(11-15)28-19-12-23(13-19)20(26)14-24-16(2)22-25(21(24)27)17-8-4-3-5-9-17/h3-11,19H,12-14H2,1-2H3
• InChIKey: ZOQNUUVTLAHNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-methyl-4-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-2-phenyl-1,2,4-triazol-3-one
• 别名: 5-methyl-4-{2-[3-(3-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.136454
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.709558
• LogD (pH = 7.4): 2.709558
• Log P: 2.709558
• 摩尔折射率: 103.7314 cm^3
• 极化性: 39.909298 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.5
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5