1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 828983
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: n1c(onc1COC)CC1CN(C(=O)CCc2cn(nc2)C)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C16H23N5O4/c1-20-9-12(8-17-20)3-4-16(22)21-5-6-24-13(10-21)7-15-18-14(11-23-2)19-25-15/h8-9,13H,3-7,10-11H2,1-2H3
• InChIKey: VVYCZOULMKMYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.015389635
• LogD (pH = 7.4): 0.015491609
• Log P: 0.01549291
• 摩尔折射率: 101.5632 cm^3
• 极化性: 34.008213 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.58
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7