4-(dimethyl-1,2-oxazol-4-yl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 389557
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCCN1CCOCC1
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CCCN1CCOCC1
• InChI: InChI=1S/C14H21N5O3/c1-10-13(11(2)22-17-10)19-12(15-16-14(19)20)4-3-5-18-6-8-21-9-7-18/h3-9H2,1-2H3,(H,16,20)
• InChIKey: MWQVUAJRONONEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-5-[3-(morpholin-4-yl)propyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-5-(3-morpholin-4-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.630715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3661191
• LogD (pH = 7.4): 0.04446496
• Log P: 0.21592496
• 摩尔折射率: 80.981 cm^3
• 极化性: 30.328047 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.02
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5