N-(6-cyanopyridin-3-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 719237
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: n1c(onc1COC)CC1CN(C(=O)Nc2cnc(C#N)cc2)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Nc1ccc(nc1)C#N
• InChI: InChI=1S/C16H18N6O4/c1-24-10-14-20-15(26-21-14)6-13-9-22(4-5-25-13)16(23)19-12-3-2-11(7-17)18-8-12/h2-3,8,13H,4-6,9-10H2,1H3,(H,19,23)
• InChIKey: FRFLEBWLJNCSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.998144
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.46494445
• LogD (pH = 7.4): 0.46493566
• Log P: 0.46494627
• 摩尔折射率: 91.6614 cm^3
• 极化性: 33.85699 Å^3
• 极化表面积: 126.4 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: 8
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.76
• 极化表面积: 126.4 Å^2
• 可自由旋转的化学键: 5